(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide

C16H19N3O — CID 7040869

IUPAC(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccncc1
InChIInChI=1S/C16H19N3O/c1-12-4-2-3-5-15(12)19-16(20)14(11-17)10-13-6-8-18-9-7-13/h6-10,12,15H,2-5H2,1H3,(H,19,20)/b14-10+/t12-,15+/m0/s1
InChIKeyXHWYLENSDCBWFE-UOWDCBNXSA-N
MW269.35 g/mol
LogP2.68
Rot. Bonds3

About (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide

(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide (PubChem CID 7040869) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
PubChem CID7040869
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
SMILESC[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccncc1
InChIInChI=1S/C16H19N3O/c1-12-4-2-3-5-15(12)19-16(20)14(11-17)10-13-6-8-18-9-7-13/h6-10,12,15H,2-5H2,1H3,(H,19,20)/b14-10+/t12-,15+/m0/s1
InChIKeyXHWYLENSDCBWFE-UOWDCBNXSA-N
XLogP2.68
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.68
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-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 5155500
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624
(E)-2-cyano-3-(3-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 2713060
(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide (CID 7040869) is (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide is C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccncc1.
What is the InChIKey of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide?
The InChIKey is XHWYLENSDCBWFE-UOWDCBNXSA-N. The full InChI is InChI=1S/C16H19N3O/c1-12-4-2-3-5-15(12)19-16(20)14(11-17)10-13-6-8-18-9-7-13/h6-10,12,15H,2-5H2,1H3,(H,19,20)/b14-10+/t12-,15+/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide?
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide has a molecular weight of 269.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide is sourced from PubChem (CID 7040869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).