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

C23H21N3O — CID 24992578

IUPAC(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccnc2ccccc12)c1ccccc1
InChIInChI=1S/C23H21N3O/c1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-18-13-14-25-22-12-7-6-11-20(18)22/h3-7,9-15,21H,2,8H2,1H3,(H,26,27)/b19-15+/t21-/m0/s1
InChIKeyAXDRYPPLLIWQBT-DQYQWZCESA-N
MW355.44 g/mol
LogP4.80
Rot. Bonds6

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

(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide (PubChem CID 24992578) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
PubChem CID24992578
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
SMILESCCC[C@H](NC(=O)/C(C#N)=C/c1ccnc2ccccc12)c1ccccc1
InChIInChI=1S/C23H21N3O/c1-2-8-21(17-9-4-3-5-10-17)26-23(27)19(16-24)15-18-13-14-25-22-12-7-6-11-20(18)22/h3-7,9-15,21H,2,8H2,1H3,(H,26,27)/b19-15+/t21-/m0/s1
InChIKeyAXDRYPPLLIWQBT-DQYQWZCESA-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-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
(E)-2-cyano-N-(1-phenylbutyl)-3-(1,3,5-triazin-2-yl)prop-2-enamide
CID 56947534
2-cyano-N-(1-phenylbutyl)-3-quinolin-2-ylprop-2-enamide
CID 123441763
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate
CID 91169635
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-thiophen-3-ylprop-2-enamide
CID 59578751
(E)-2-cyano-3-(6-iodo-2-pyridinyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 88571631
(E)-2-cyano-3-(8-hydroxyquinolin-2-yl)-N-(1-phenylbutyl)prop-2-enamide
CID 122462004
2-cyano-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 90822008
(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide
CID 59578757
3-(6-chloro-2-fluoro-3-methylphenyl)-2-cyano-N-[(1S)-1-phenylbutyl]prop-2-enamide
CID 91453719
(E)-3-(8-chloroquinolin-2-yl)-2-cyano-N-(1-phenylbutyl)prop-2-enamide
CID 122462003
2-cyano-N-[(1S)-1-phenylbutyl]-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 91595409

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide (CID 24992578) is (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide is CCC[C@H](NC(=O)/C(C#N)=C/c1ccnc2ccccc12)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide?
The InChIKey is AXDRYPPLLIWQBT-DQYQWZCESA-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)15-18-13-14-25-22-12-7-6-11-20(18)22/h3-7,9-15,21H,2,8H2,1H3,(H,26,27)/b19-15+/t21-/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide?
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-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 (E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide is sourced from PubChem (CID 24992578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).