4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide

C31H36ClN3O2 — CID 44532367

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCc1ccc(C)c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C31H36ClN3O2/c1-22-5-6-23(2)29(21-22)24-15-19-35(20-16-24)18-4-3-17-33-30(36)25-9-13-28(14-10-25)34-31(37)26-7-11-27(32)12-8-26/h5-14,21,24H,3-4,15-20H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyYJKUNPVERJOEJI-UHFFFAOYSA-N
MW518.10 g/mol
LogP6.60
Rot. Bonds9

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide (PubChem CID 44532367) has the molecular formula C31H36ClN3O2 and a molecular weight of 518.10 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
PubChem CID44532367
Molecular FormulaC31H36ClN3O2
Molecular Weight518.10 g/mol
Exact Mass517.25
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide
SMILESCc1ccc(C)c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c1
InChIInChI=1S/C31H36ClN3O2/c1-22-5-6-23(2)29(21-22)24-15-19-35(20-16-24)18-4-3-17-33-30(36)25-9-13-28(14-10-25)34-31(37)26-7-11-27(32)12-8-26/h5-14,21,24H,3-4,15-20H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyYJKUNPVERJOEJI-UHFFFAOYSA-N
XLogP6.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.10
LogP ≤ 56.60
H-Bond Donors ≤ 52
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-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide (CID 44532367) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide is Cc1ccc(C)c(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
The InChIKey is YJKUNPVERJOEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O2/c1-22-5-6-23(2)29(21-22)24-15-19-35(20-16-24)18-4-3-17-33-30(36)25-9-13-28(14-10-25)34-31(37)26-7-11-27(32)12-8-26/h5-14,21,24H,3-4,15-20H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide has a molecular weight of 518.10 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,5-dimethylphenyl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).