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

C33H41Cl2N3O4 — CID 44532278

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCCOc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OCC)c1.Cl
InChIInChI=1S/C33H40ClN3O4.ClH/c1-3-40-29-15-16-30(31(23-29)41-4-2)24-17-21-37(22-18-24)20-6-5-19-35-32(38)25-9-13-28(14-10-25)36-33(39)26-7-11-27(34)12-8-26;/h7-16,23-24H,3-6,17-22H2,1-2H3,(H,35,38)(H,36,39);1H
InChIKeyXGARGPHSSXBEDJ-UHFFFAOYSA-N
MW614.61 g/mol
LogP7.20
Rot. Bonds13

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

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride (PubChem CID 44532278) has the molecular formula C33H41Cl2N3O4 and a molecular weight of 614.61 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
PubChem CID44532278
Molecular FormulaC33H41Cl2N3O4
Molecular Weight614.61 g/mol
Exact Mass613.25
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride
SMILESCCOc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OCC)c1.Cl
InChIInChI=1S/C33H40ClN3O4.ClH/c1-3-40-29-15-16-30(31(23-29)41-4-2)24-17-21-37(22-18-24)20-6-5-19-35-32(38)25-9-13-28(14-10-25)36-33(39)26-7-11-27(34)12-8-26;/h7-16,23-24H,3-6,17-22H2,1-2H3,(H,35,38)(H,36,39);1H
InChIKeyXGARGPHSSXBEDJ-UHFFFAOYSA-N
XLogP7.20
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 57.20
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-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride (CID 44532278) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride is CCOc1ccc(C2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OCC)c1.Cl.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
The InChIKey is XGARGPHSSXBEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4.ClH/c1-3-40-29-15-16-30(31(23-29)41-4-2)24-17-21-37(22-18-24)20-6-5-19-35-32(38)25-9-13-28(14-10-25)36-33(39)26-7-11-27(34)12-8-26;/h7-16,23-24H,3-6,17-22H2,1-2H3,(H,35,38)(H,36,39);1H.
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2,4-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride has a molecular weight of 614.61 g/mol, XLogP of 7.20, 13 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-diethoxyphenyl)piperidin-1-yl]butyl]benzamide;hydrochloride is sourced from PubChem (CID 44532278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).