4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide

C30H35ClN4O3 — CID 44532429

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide
SMILESCOc1cc(C)ccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C30H35ClN4O3/c1-22-5-14-27(28(21-22)38-2)35-19-17-34(18-20-35)16-4-3-15-32-29(36)23-8-12-26(13-9-23)33-30(37)24-6-10-25(31)11-7-24/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyPMUOTAGCFAWKRS-UHFFFAOYSA-N
MW535.09 g/mol
LogP5.24
Rot. Bonds10

About 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide (PubChem CID 44532429) has the molecular formula C30H35ClN4O3 and a molecular weight of 535.09 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide
PubChem CID44532429
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide
SMILESCOc1cc(C)ccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C30H35ClN4O3/c1-22-5-14-27(28(21-22)38-2)35-19-17-34(18-20-35)16-4-3-15-32-29(36)23-8-12-26(13-9-23)33-30(37)24-6-10-25(31)11-7-24/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyPMUOTAGCFAWKRS-UHFFFAOYSA-N
XLogP5.24
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.09
LogP ≤ 55.24
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-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide (CID 44532429) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide is COc1cc(C)ccc1N1CCN(CCCCNC(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide?
The InChIKey is PMUOTAGCFAWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-22-5-14-27(28(21-22)38-2)35-19-17-34(18-20-35)16-4-3-15-32-29(36)23-8-12-26(13-9-23)33-30(37)24-6-10-25(31)11-7-24/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,36)(H,33,37).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide has a molecular weight of 535.09 g/mol, XLogP of 5.24, 10 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-methoxy-4-methylphenyl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).