Geometry & MOs

Info

ID:	139476
PubChem CID:	52538580
Reduced:	ClON3C25H33 (1)
Stoich.:	ABC3D25E33 (1)
Weight, g/mol:	410.268176
ΔH_f, kcal/mol:	-3.16
Dipole, Da:	3.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765223
Charge, e:	0

Chem-info

IUPAC name:

N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)C[NH+]2CCC[C@H]2[C@@H]3CCCN(C3)CC4=CC=CC=C4)Cl

DOS

IR

Vibrations