ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate

C31H31N3O3 — CID 68921791

IUPACethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3ncc(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C31H31N3O3/c1-2-37-31(36)23-14-16-28(33-26-11-7-4-8-12-26)29(19-23)34-30(35)22-13-15-27-24(17-22)18-25(20-32-27)21-9-5-3-6-10-21/h3,5-6,9-10,13-20,26,33H,2,4,7-8,11-12H2,1H3,(H,34,35)
InChIKeyZYMANQMWSWYSKR-UHFFFAOYSA-N
MW493.61 g/mol
LogP7.08
Rot. Bonds7

About ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate

ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate (PubChem CID 68921791) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate
PubChem CID68921791
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Nameethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3ncc(-c4ccccc4)cc3c2)c1
InChIInChI=1S/C31H31N3O3/c1-2-37-31(36)23-14-16-28(33-26-11-7-4-8-12-26)29(19-23)34-30(35)22-13-15-27-24(17-22)18-25(20-32-27)21-9-5-3-6-10-21/h3,5-6,9-10,13-20,26,33H,2,4,7-8,11-12H2,1H3,(H,34,35)
InChIKeyZYMANQMWSWYSKR-UHFFFAOYSA-N
XLogP7.08
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate (CID 68921791) is ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC2CCCCC2)c(NC(=O)c2ccc3ncc(-c4ccccc4)cc3c2)c1.
What is the InChIKey of ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate?
The InChIKey is ZYMANQMWSWYSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-2-37-31(36)23-14-16-28(33-26-11-7-4-8-12-26)29(19-23)34-30(35)22-13-15-27-24(17-22)18-25(20-32-27)21-9-5-3-6-10-21/h3,5-6,9-10,13-20,26,33H,2,4,7-8,11-12H2,1H3,(H,34,35).
What are the key properties of ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate?
ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate has a molecular weight of 493.61 g/mol, XLogP of 7.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclohexylamino)-3-[(3-phenylquinoline-6-carbonyl)amino]benzoate is sourced from PubChem (CID 68921791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).