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

C17H20N2O — CID 7515644

IUPAC(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C17H20N2O/c1-13-7-5-6-10-16(13)19-17(20)15(12-18)11-14-8-3-2-4-9-14/h2-4,8-9,11,13,16H,5-7,10H2,1H3,(H,19,20)/b15-11+/t13-,16+/m1/s1
InChIKeyNMGGJUZRPGJWDL-QLILSWMVSA-N
MW268.36 g/mol
LogP3.29
Rot. Bonds3

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

(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide (PubChem CID 7515644) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
PubChem CID7515644
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C17H20N2O/c1-13-7-5-6-10-16(13)19-17(20)15(12-18)11-14-8-3-2-4-9-14/h2-4,8-9,11,13,16H,5-7,10H2,1H3,(H,19,20)/b15-11+/t13-,16+/m1/s1
InChIKeyNMGGJUZRPGJWDL-QLILSWMVSA-N
XLogP3.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(2E,4E)-2-cyano-N-(2-methylcyclohexyl)-5-phenylpenta-2,4-dienamide
CID 5349952
(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
2-cyano-N-(2-methylcyclohexyl)-3-(4-methylsulfanylphenyl)prop-2-enamide
CID 5155500
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide (CID 7515644) is (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide is C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide?
The InChIKey is NMGGJUZRPGJWDL-QLILSWMVSA-N. The full InChI is InChI=1S/C17H20N2O/c1-13-7-5-6-10-16(13)19-17(20)15(12-18)11-14-8-3-2-4-9-14/h2-4,8-9,11,13,16H,5-7,10H2,1H3,(H,19,20)/b15-11+/t13-,16+/m1/s1.
What are the key properties of (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide?
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide has a molecular weight of 268.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 7515644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).