2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide

C26H29N3O3 — CID 71947282

IUPAC2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C(C#N)C(=O)NC3CCCCC3C)cc2)cc1
InChIInChI=1S/C26H29N3O3/c1-18-7-11-22(12-8-18)28-25(30)17-32-23-13-9-20(10-14-23)15-21(16-27)26(31)29-24-6-4-3-5-19(24)2/h7-15,19,24H,3-6,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyLTHDIUBJMWFOSZ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.61
Rot. Bonds7

About 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide

2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide (PubChem CID 71947282) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
PubChem CID71947282
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(C=C(C#N)C(=O)NC3CCCCC3C)cc2)cc1
InChIInChI=1S/C26H29N3O3/c1-18-7-11-22(12-8-18)28-25(30)17-32-23-13-9-20(10-14-23)15-21(16-27)26(31)29-24-6-4-3-5-19(24)2/h7-15,19,24H,3-6,17H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyLTHDIUBJMWFOSZ-UHFFFAOYSA-N
XLogP4.61
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.61
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-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6277803
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232336
(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
(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3773092
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514721

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide (CID 71947282) is 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(C=C(C#N)C(=O)NC3CCCCC3C)cc2)cc1.
What is the InChIKey of 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
The InChIKey is LTHDIUBJMWFOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-7-11-22(12-8-18)28-25(30)17-32-23-13-9-20(10-14-23)15-21(16-27)26(31)29-24-6-4-3-5-19(24)2/h7-15,19,24H,3-6,17H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide?
2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide has a molecular weight of 431.54 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide is sourced from PubChem (CID 71947282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).