4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide

C31H36ClN3O4 — CID 44532286

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide
SMILESCOc1cccc(OCC2CCCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C2)c1
InChIInChI=1S/C31H36ClN3O4/c1-38-28-7-4-8-29(20-28)39-22-23-6-5-19-35(21-23)18-3-2-17-33-30(36)24-11-15-27(16-12-24)34-31(37)25-9-13-26(32)14-10-25/h4,7-16,20,23H,2-3,5-6,17-19,21-22H2,1H3,(H,33,36)(H,34,37)
InChIKeyQTAKTQLXWVARJB-UHFFFAOYSA-N
MW550.10 g/mol
LogP5.90
Rot. Bonds12

About 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide (PubChem CID 44532286) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide
PubChem CID44532286
Molecular FormulaC31H36ClN3O4
Molecular Weight550.10 g/mol
Exact Mass549.24
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide
SMILESCOc1cccc(OCC2CCCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C2)c1
InChIInChI=1S/C31H36ClN3O4/c1-38-28-7-4-8-29(20-28)39-22-23-6-5-19-35(21-23)18-3-2-17-33-30(36)24-11-15-27(16-12-24)34-31(37)25-9-13-26(32)14-10-25/h4,7-16,20,23H,2-3,5-6,17-19,21-22H2,1H3,(H,33,36)(H,34,37)
InChIKeyQTAKTQLXWVARJB-UHFFFAOYSA-N
XLogP5.90
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 55.90
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-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide (CID 44532286) is 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide is COc1cccc(OCC2CCCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)C2)c1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide?
The InChIKey is QTAKTQLXWVARJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-38-28-7-4-8-29(20-28)39-22-23-6-5-19-35(21-23)18-3-2-17-33-30(36)24-11-15-27(16-12-24)34-31(37)25-9-13-26(32)14-10-25/h4,7-16,20,23H,2-3,5-6,17-19,21-22H2,1H3,(H,33,36)(H,34,37).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide has a molecular weight of 550.10 g/mol, XLogP of 5.90, 12 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-[3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).