6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide

C27H29N3O4 — CID 177034183

IUPAC6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide
SMILESO=CCNC(=O)c1ccnc2ccc(-c3ccc(OCCNC(=O)C4CCCCC4)cc3)cc12
InChIInChI=1S/C27H29N3O4/c31-16-14-29-27(33)23-12-13-28-25-11-8-21(18-24(23)25)19-6-9-22(10-7-19)34-17-15-30-26(32)20-4-2-1-3-5-20/h6-13,16,18,20H,1-5,14-15,17H2,(H,29,33)(H,30,32)
InChIKeyVTOWUQASNXATGM-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.91
Rot. Bonds9

About 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide

6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide (PubChem CID 177034183) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide
PubChem CID177034183
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide
SMILESO=CCNC(=O)c1ccnc2ccc(-c3ccc(OCCNC(=O)C4CCCCC4)cc3)cc12
InChIInChI=1S/C27H29N3O4/c31-16-14-29-27(33)23-12-13-28-25-11-8-21(18-24(23)25)19-6-9-22(10-7-19)34-17-15-30-26(32)20-4-2-1-3-5-20/h6-13,16,18,20H,1-5,14-15,17H2,(H,29,33)(H,30,32)
InChIKeyVTOWUQASNXATGM-UHFFFAOYSA-N
XLogP3.91
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[3-(methylamino)propoxy]-N-(2-oxoethyl)quinoline-4-carboxamide
CID 165399845
N-(2-phenoxyethyl)cyclohexanecarboxamide
CID 2298971
N-(2-phenoxyethyl)cyclopentanecarboxamide
CID 30349598
N-(2-oxoethyl)quinoline-4-carboxamide
CID 138723013
methyl 6-[4-[2-(tert-butylamino)ethoxy]phenyl]quinoline-4-carboxylate
CID 177034211
N-[2-(4-tert-butylphenoxy)ethyl]cyclopentanecarboxamide
CID 94868061
N-[2-(4-amino-3-methylphenoxy)ethyl]cyclohexanecarboxamide
CID 39375555
N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-[4-(3-methoxypropoxy)phenyl]quinoline-4-carboxamide
CID 175960381
N-[2-(3,5-dimethylphenoxy)ethyl]cyclohexanecarboxamide
CID 2994102
N-[2-(4-methoxyphenoxy)ethyl]cyclopropanecarboxamide
CID 8935452
N-[2-(3-tert-butylphenoxy)ethyl]cyclohexanecarboxamide
CID 113100423
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide?
The IUPAC name of 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide (CID 177034183) is 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide?
The canonical SMILES for 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide is O=CCNC(=O)c1ccnc2ccc(-c3ccc(OCCNC(=O)C4CCCCC4)cc3)cc12.
What is the InChIKey of 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide?
The InChIKey is VTOWUQASNXATGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4/c31-16-14-29-27(33)23-12-13-28-25-11-8-21(18-24(23)25)19-6-9-22(10-7-19)34-17-15-30-26(32)20-4-2-1-3-5-20/h6-13,16,18,20H,1-5,14-15,17H2,(H,29,33)(H,30,32).
What are the key properties of 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide?
6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(cyclohexanecarbonylamino)ethoxy]phenyl]-N-(2-oxoethyl)quinoline-4-carboxamide is sourced from PubChem (CID 177034183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).