3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide

C25H27N3O — CID 66815738

IUPAC3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide
SMILESO=C(C=Cc1ccc(NCC2CCCCC2)cc1)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H27N3O/c29-25(28-23-16-21-8-4-5-9-24(21)27-18-23)15-12-19-10-13-22(14-11-19)26-17-20-6-2-1-3-7-20/h4-5,8-16,18,20,26H,1-3,6-7,17H2,(H,28,29)
InChIKeyQZMLAULUCUMXRW-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.88
Rot. Bonds6

About 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide

3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide (PubChem CID 66815738) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide
PubChem CID66815738
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide
SMILESO=C(C=Cc1ccc(NCC2CCCCC2)cc1)Nc1cnc2ccccc2c1
InChIInChI=1S/C25H27N3O/c29-25(28-23-16-21-8-4-5-9-24(21)27-18-23)15-12-19-10-13-22(14-11-19)26-17-20-6-2-1-3-7-20/h4-5,8-16,18,20,26H,1-3,6-7,17H2,(H,28,29)
InChIKeyQZMLAULUCUMXRW-UHFFFAOYSA-N
XLogP5.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-quinolin-3-ylprop-2-enamide
CID 4000416
3-(cyclohexylmethylamino)-N-quinolin-3-ylbenzamide
CID 10451096
(E)-3-(4-nitrophenyl)-N-quinolin-3-ylprop-2-enamide
CID 5372765
N-(piperidin-4-ylmethyl)quinolin-3-amine
CID 79707909
(E)-3-(1-benzofuran-2-yl)-N-quinolin-3-ylprop-2-enamide
CID 32840230
4-(cyclohexylmethylamino)-N-[7-(trifluoromethyl)quinolin-3-yl]benzamide
CID 66815439
(E)-N-quinolin-3-yl-3-thiophen-2-ylprop-2-enamide
CID 18146464
(E)-3-(4-methylphenyl)-N-quinolin-6-ylprop-2-enamide
CID 55731322
N-(4-chloroquinolin-3-yl)-4-(cyclohexylmethylamino)benzamide
CID 66815550
1-amino-N-quinolin-3-ylcyclohexane-1-carboxamide
CID 43704712
methyl N-quinolin-3-ylcarbamate
CID 19697860
N-quinolin-3-ylpyrrolidine-3-carboxamide;dihydrochloride
CID 119840923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide?
The IUPAC name of 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide (CID 66815738) is 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide.
What is the SMILES notation for 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide?
The canonical SMILES for 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide is O=C(C=Cc1ccc(NCC2CCCCC2)cc1)Nc1cnc2ccccc2c1.
What is the InChIKey of 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide?
The InChIKey is QZMLAULUCUMXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c29-25(28-23-16-21-8-4-5-9-24(21)27-18-23)15-12-19-10-13-22(14-11-19)26-17-20-6-2-1-3-7-20/h4-5,8-16,18,20,26H,1-3,6-7,17H2,(H,28,29).
What are the key properties of 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide?
3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide has a molecular weight of 385.51 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyclohexylmethylamino)phenyl]-N-quinolin-3-ylprop-2-enamide is sourced from PubChem (CID 66815738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).