4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride

C31H37Cl2N3O4 — CID 44532271

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCOc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1.Cl
InChIInChI=1S/C31H36ClN3O4.ClH/c1-38-27-13-14-28(29(21-27)39-2)22-15-19-35(20-16-22)18-4-3-17-33-30(36)23-7-11-26(12-8-23)34-31(37)24-5-9-25(32)10-6-24;/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,36)(H,34,37);1H
InChIKeyLVBXAJFDHLZDLQ-UHFFFAOYSA-N
MW586.56 g/mol
LogP6.42
Rot. Bonds11

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 44532271) has the molecular formula C31H37Cl2N3O4 and a molecular weight of 586.56 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
PubChem CID44532271
Molecular FormulaC31H37Cl2N3O4
Molecular Weight586.56 g/mol
Exact Mass585.22
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCOc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1.Cl
InChIInChI=1S/C31H36ClN3O4.ClH/c1-38-27-13-14-28(29(21-27)39-2)22-15-19-35(20-16-22)18-4-3-17-33-30(36)23-7-11-26(12-8-23)34-31(37)24-5-9-25(32)10-6-24;/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,36)(H,34,37);1H
InChIKeyLVBXAJFDHLZDLQ-UHFFFAOYSA-N
XLogP6.42
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride (CID 44532271) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride is COc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC)c1.Cl.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The InChIKey is LVBXAJFDHLZDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4.ClH/c1-38-27-13-14-28(29(21-27)39-2)22-15-19-35(20-16-22)18-4-3-17-33-30(36)23-7-11-26(12-8-23)34-31(37)24-5-9-25(32)10-6-24;/h5-14,21-22H,3-4,15-20H2,1-2H3,(H,33,36)(H,34,37);1H.
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 586.56 g/mol, XLogP of 6.42, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 44532271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).