2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

C18H17N3O — CID 66990023

IUPAC2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCc1cccc(C=C(C#N)C(=O)N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C18H17N3O/c1-13-7-6-10-17(20-13)11-16(12-19)18(22)21-14(2)15-8-4-3-5-9-15/h3-11,14H,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyGZJMZPCERRQWFI-AWEZNQCLSA-N
MW291.35 g/mol
LogP3.17
Rot. Bonds4

About 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide

2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 66990023) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
PubChem CID66990023
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
SMILESCc1cccc(C=C(C#N)C(=O)N[C@@H](C)c2ccccc2)n1
InChIInChI=1S/C18H17N3O/c1-13-7-6-10-17(20-13)11-16(12-19)18(22)21-14(2)15-8-4-3-5-9-15/h3-11,14H,1-2H3,(H,21,22)/t14-/m0/s1
InChIKeyGZJMZPCERRQWFI-AWEZNQCLSA-N
XLogP3.17
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 66990023) is 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is Cc1cccc(C=C(C#N)C(=O)N[C@@H](C)c2ccccc2)n1.
What is the InChIKey of 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
The InChIKey is GZJMZPCERRQWFI-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17N3O/c1-13-7-6-10-17(20-13)11-16(12-19)18(22)21-14(2)15-8-4-3-5-9-15/h3-11,14H,1-2H3,(H,21,22)/t14-/m0/s1.
What are the key properties of 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide?
2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(6-methyl-2-pyridinyl)-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 66990023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).