2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide

C23H21N3O — CID 123441763

IUPAC2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
SMILESCCCC(NC(=O)C(C#N)=Cc1ccc2ccccc2n1)c1ccccc1
InChIInChI=1S/C23H21N3O/c1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-20-14-13-18-11-6-7-12-22(18)25-20/h3-7,9-15,21H,2,8H2,1H3,(H,26,27)
InChIKeyUUBABRILIFJVIK-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.80
Rot. Bonds6

About 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide

2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide (PubChem CID 123441763) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
PubChem CID123441763
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
SMILESCCCC(NC(=O)C(C#N)=Cc1ccc2ccccc2n1)c1ccccc1
InChIInChI=1S/C23H21N3O/c1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-20-14-13-18-11-6-7-12-22(18)25-20/h3-7,9-15,21H,2,8H2,1H3,(H,26,27)
InChIKeyUUBABRILIFJVIK-UHFFFAOYSA-N
XLogP4.80
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
CID 122462003
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(1S)-1-phenylpropyl]prop-2-enamide;methane;sulfane
CID 160654780
(Z)-2-cyano-N-(1-phenylpropyl)-3-(thiadiazol-4-yl)prop-2-enamide
CID 166405025
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
methyl (4S)-4-[[(E)-3-(6-bromo-2-pyridinyl)-2-cyanoprop-2-enoyl]amino]-4-phenylbutanoate
CID 89014726
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[1-(4-propoxyphenyl)butyl]prop-2-enamide
CID 88569314
3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 91453719

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide?
The IUPAC name of 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide (CID 123441763) is 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide?
The canonical SMILES for 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide is CCCC(NC(=O)C(C#N)=Cc1ccc2ccccc2n1)c1ccccc1.
What is the InChIKey of 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide?
The InChIKey is UUBABRILIFJVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-20-14-13-18-11-6-7-12-22(18)25-20/h3-7,9-15,21H,2,8H2,1H3,(H,26,27).
What are the key properties of 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide?
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide has a molecular weight of 355.44 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide is sourced from PubChem (CID 123441763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).