(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide

C18H22N2O3 — CID 7040801

IUPAC(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1O
InChIInChI=1S/C18H22N2O3/c1-12-5-3-4-6-15(12)20-18(22)14(11-19)9-13-7-8-17(23-2)16(21)10-13/h7-10,12,15,21H,3-6H2,1-2H3,(H,20,22)/b14-9+/t12-,15+/m1/s1
InChIKeySSEXOAKWLMWRSD-CBJRRHEPSA-N
MW314.38 g/mol
LogP3.00
Rot. Bonds4

About (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide

(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 7040801) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
PubChem CID7040801
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1O
InChIInChI=1S/C18H22N2O3/c1-12-5-3-4-6-15(12)20-18(22)14(11-19)9-13-7-8-17(23-2)16(21)10-13/h7-10,12,15,21H,3-6H2,1-2H3,(H,20,22)/b14-9+/t12-,15+/m1/s1
InChIKeySSEXOAKWLMWRSD-CBJRRHEPSA-N
XLogP3.00
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-(3-hydroxy-4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7481079
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
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-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8862474
[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 92965569
[4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] furan-2-carboxylate
CID 7024136
2-cyano-3-(3,4-difluorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 4532164
methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 31057054
methyl 2-[2-bromo-4-[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 44784689

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide (CID 7040801) is (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1O.
What is the InChIKey of (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is SSEXOAKWLMWRSD-CBJRRHEPSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12-5-3-4-6-15(12)20-18(22)14(11-19)9-13-7-8-17(23-2)16(21)10-13/h7-10,12,15,21H,3-6H2,1-2H3,(H,20,22)/b14-9+/t12-,15+/m1/s1.
What are the key properties of (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide?
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 314.38 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 7040801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).