(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide

C21H17N3O — CID 24992577

IUPAC(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccnc2ccccc12)c1ccccc1
InChIInChI=1S/C21H17N3O/c1-15(16-7-3-2-4-8-16)24-21(25)18(14-22)13-17-11-12-23-20-10-6-5-9-19(17)20/h2-13,15H,1H3,(H,24,25)/b18-13+/t15-/m0/s1
InChIKeyJUDRJOQKUVUISF-VUODPORTSA-N
MW327.39 g/mol
LogP4.02
Rot. Bonds4

About (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide

(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide (PubChem CID 24992577) has the molecular formula C21H17N3O and a molecular weight of 327.39 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
PubChem CID24992577
Molecular FormulaC21H17N3O
Molecular Weight327.39 g/mol
Exact Mass327.14
IUPAC Name(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
SMILESC[C@H](NC(=O)/C(C#N)=C/c1ccnc2ccccc12)c1ccccc1
InChIInChI=1S/C21H17N3O/c1-15(16-7-3-2-4-8-16)24-21(25)18(14-22)13-17-11-12-23-20-10-6-5-9-19(17)20/h2-13,15H,1H3,(H,24,25)/b18-13+/t15-/m0/s1
InChIKeyJUDRJOQKUVUISF-VUODPORTSA-N
XLogP4.02
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.02
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-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 166512978
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
3-(3-bromo-4-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990234
(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(E)-2-cyano-3-(3-ethoxy-2-methoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7966992
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(2-phenylsulfanylphenyl)prop-2-enamide
CID 126244131
(Z)-2-cyano-3-(2,3-dichlorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132761154
(Z)-2-cyano-3-(2,5-difluorophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 132760367

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide (CID 24992577) is (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide is C[C@H](NC(=O)/C(C#N)=C/c1ccnc2ccccc12)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide?
The InChIKey is JUDRJOQKUVUISF-VUODPORTSA-N. The full InChI is InChI=1S/C21H17N3O/c1-15(16-7-3-2-4-8-16)24-21(25)18(14-22)13-17-11-12-23-20-10-6-5-9-19(17)20/h2-13,15H,1H3,(H,24,25)/b18-13+/t15-/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide?
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide has a molecular weight of 327.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide is sourced from PubChem (CID 24992577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).