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

C30H35ClN4O3 — CID 44532487

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1
InChIInChI=1S/C30H35ClN4O3/c1-22-21-27(38-2)13-14-28(22)35-19-17-34(18-20-35)16-4-3-15-32-29(36)23-7-11-26(12-8-23)33-30(37)24-5-9-25(31)10-6-24/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyMKNMNOKYGSTFJI-UHFFFAOYSA-N
MW535.09 g/mol
LogP5.24
Rot. Bonds10

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

4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide (PubChem CID 44532487) 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-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide
PubChem CID44532487
Molecular FormulaC30H35ClN4O3
Molecular Weight535.09 g/mol
Exact Mass534.24
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1
InChIInChI=1S/C30H35ClN4O3/c1-22-21-27(38-2)13-14-28(22)35-19-17-34(18-20-35)16-4-3-15-32-29(36)23-7-11-26(12-8-23)33-30(37)24-5-9-25(31)10-6-24/h5-14,21H,3-4,15-20H2,1-2H3,(H,32,36)(H,33,37)
InChIKeyMKNMNOKYGSTFJI-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-(4-(4-Chlorophenyl)piperazin-1-yl)ethyl)-3-methoxybenzamide
CID 3626837
(2S)-3-(4-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648317
(2S)-2-{[4-(3-chlorophenyl)phenyl]formamido}-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648335
N-{4-[4-(4-Chloro-phenyl)-piperazin-1-yl]-butyl}-3-methoxy-benzamide
CID 10644771
(2S)-3-(3-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648318
(2S)-3-(2-chlorophenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648319
N-{2-[4-(2-Chloro-phenyl)-piperazin-1-yl]-ethyl}-3-methoxy-benzamide
CID 10948748
N-{4-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-butyl}-3-methoxy-benzamide
CID 10950176
N-{2-[4-(3-Chloro-phenyl)-piperazin-1-yl]-ethyl}-3-methoxy-benzamide
CID 11036114
3-Methoxy-N-[2-(4-p-tolyl-piperazin-1-yl)-ethyl]-benzamide
CID 11131951
N-{2-[4-(2,3-Dichloro-phenyl)-piperazin-1-yl]-ethyl}-3-methoxy-benzamide
CID 11729231
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxybenzamide
CID 2197185

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide (CID 44532487) is 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide is COc1ccc(N2CCN(CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide?
The InChIKey is MKNMNOKYGSTFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O3/c1-22-21-27(38-2)13-14-28(22)35-19-17-34(18-20-35)16-4-3-15-32-29(36)23-7-11-26(12-8-23)33-30(37)24-5-9-25(31)10-6-24/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-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[4-(4-methoxy-2-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-(4-methoxy-2-methylphenyl)piperazin-1-yl]butyl]benzamide is sourced from PubChem (CID 44532487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).