4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide

C31H36ClN3O3 — CID 44532654

IUPAC4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide
SMILESCOc1ccc(C2CCC(NCCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1
InChIInChI=1S/C31H36ClN3O3/c1-38-29-18-10-23(11-19-29)22-6-14-27(15-7-22)33-20-2-3-21-34-30(36)24-8-16-28(17-9-24)35-31(37)25-4-12-26(32)13-5-25/h4-5,8-13,16-19,22,27,33H,2-3,6-7,14-15,20-21H2,1H3,(H,34,36)(H,35,37)
InChIKeyVHQLIAAVFVTIII-UHFFFAOYSA-N
MW534.10 g/mol
LogP6.43
Rot. Bonds11

About 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide

4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide (PubChem CID 44532654) has the molecular formula C31H36ClN3O3 and a molecular weight of 534.10 g/mol. Its IUPAC name is 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide.

Molecular Properties

Compound Name4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide
PubChem CID44532654
Molecular FormulaC31H36ClN3O3
Molecular Weight534.10 g/mol
Exact Mass533.24
IUPAC Name4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide
SMILESCOc1ccc(C2CCC(NCCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1
InChIInChI=1S/C31H36ClN3O3/c1-38-29-18-10-23(11-19-29)22-6-14-27(15-7-22)33-20-2-3-21-34-30(36)24-8-16-28(17-9-24)35-31(37)25-4-12-26(32)13-5-25/h4-5,8-13,16-19,22,27,33H,2-3,6-7,14-15,20-21H2,1H3,(H,34,36)(H,35,37)
InChIKeyVHQLIAAVFVTIII-UHFFFAOYSA-N
XLogP6.43
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide?
The IUPAC name of 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide (CID 44532654) is 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide.
What is the SMILES notation for 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide?
The canonical SMILES for 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide is COc1ccc(C2CCC(NCCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide?
The InChIKey is VHQLIAAVFVTIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O3/c1-38-29-18-10-23(11-19-29)22-6-14-27(15-7-22)33-20-2-3-21-34-30(36)24-8-16-28(17-9-24)35-31(37)25-4-12-26(32)13-5-25/h4-5,8-13,16-19,22,27,33H,2-3,6-7,14-15,20-21H2,1H3,(H,34,36)(H,35,37).
What are the key properties of 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide?
4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide has a molecular weight of 534.10 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorobenzoyl)amino]-N-[4-[[4-(4-methoxyphenyl)cyclohexyl]amino]butyl]benzamide is sourced from PubChem (CID 44532654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).