4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride

C25H34ClN3O2 — CID 23724279

IUPAC4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride
SMILESCCCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C25H33N3O2.ClH/c1-2-3-16-26-23(29)14-15-24(30)27-17-19-28(20-18-27)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,25H,2-3,14-20H2,1H3,(H,26,29);1H
InChIKeyDGKYQNPTUXRMFT-UHFFFAOYSA-N
MW444.02 g/mol
LogP4.04
Rot. Bonds9

About 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride

4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride (PubChem CID 23724279) has the molecular formula C25H34ClN3O2 and a molecular weight of 444.02 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride
PubChem CID23724279
Molecular FormulaC25H34ClN3O2
Molecular Weight444.02 g/mol
Exact Mass443.23
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride
SMILESCCCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl
InChIInChI=1S/C25H33N3O2.ClH/c1-2-3-16-26-23(29)14-15-24(30)27-17-19-28(20-18-27)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,25H,2-3,14-20H2,1H3,(H,26,29);1H
InChIKeyDGKYQNPTUXRMFT-UHFFFAOYSA-N
XLogP4.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride (CID 23724279) is 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride is CCCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride?
The InChIKey is DGKYQNPTUXRMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2.ClH/c1-2-3-16-26-23(29)14-15-24(30)27-17-19-28(20-18-27)25(21-10-6-4-7-11-21)22-12-8-5-9-13-22;/h4-13,25H,2-3,14-20H2,1H3,(H,26,29);1H.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride?
4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-N-butyl-4-oxobutanamide;hydrochloride is sourced from PubChem (CID 23724279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).