Geometry & MOs

Info

ID:	140163
PubChem CID:	52656697
Reduced:	ClO4N5H20C22 (1)
Stoich.:	AB4C5D20E22 (1)
Weight, g/mol:	397.30529
ΔH_f, kcal/mol:	-73.79
Dipole, Da:	6.74
IP(EA), eV:	-9.11(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[4-(4-ethylpiperazin-1-yl)butylcarbamoyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@]1(C(=O)N(C(=O)N1)CC(=O)NC2=C(C=CC(=C2)Cl)N3C=CC=N3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations