(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

C20H26N2O4 — CID 8862474

IUPAC(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H26N2O4/c1-13-7-5-6-8-16(13)22-20(23)15(12-21)9-14-10-18(25-3)19(26-4)11-17(14)24-2/h9-11,13,16H,5-8H2,1-4H3,(H,22,23)/b15-9+/t13-,16+/m0/s1
InChIKeyDLEJLPCQKHPONF-LCESUFGFSA-N
MW358.44 g/mol
LogP3.31
Rot. Bonds6

About (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide

(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 8862474) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID8862474
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H26N2O4/c1-13-7-5-6-8-16(13)22-20(23)15(12-21)9-14-10-18(25-3)19(26-4)11-17(14)24-2/h9-11,13,16H,5-8H2,1-4H3,(H,22,23)/b15-9+/t13-,16+/m0/s1
InChIKeyDLEJLPCQKHPONF-LCESUFGFSA-N
XLogP3.31
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7040801
(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
2-cyano-5-(2-methoxyphenyl)-N-(2-methylcyclohexyl)penta-2,4-dienamide
CID 3994867
(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333906
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 44784690
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-(2-ethoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7992313
[4-[(Z)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 92965569
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide (CID 8862474) is (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is DLEJLPCQKHPONF-LCESUFGFSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13-7-5-6-8-16(13)22-20(23)15(12-21)9-14-10-18(25-3)19(26-4)11-17(14)24-2/h9-11,13,16H,5-8H2,1-4H3,(H,22,23)/b15-9+/t13-,16+/m0/s1.
What are the key properties of (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 358.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-(2,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8862474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).