(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide

C23H27N3O3 — CID 108821504

IUPAC(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-4-28-21-11-10-18(14-22(21)29-5-2)12-13-25-16-19(15-24)23(27)26-20-9-7-6-8-17(20)3/h6-11,14,16,25H,4-5,12-13H2,1-3H3,(H,26,27)/b19-16-
InChIKeyALJANNZTCUUYJB-MNDPQUGUSA-N
MW393.49 g/mol
LogP3.97
Rot. Bonds10

About (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide (PubChem CID 108821504) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
PubChem CID108821504
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
SMILESCCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccccc2C)cc1OCC
InChIInChI=1S/C23H27N3O3/c1-4-28-21-11-10-18(14-22(21)29-5-2)12-13-25-16-19(15-24)23(27)26-20-9-7-6-8-17(20)3/h6-11,14,16,25H,4-5,12-13H2,1-3H3,(H,26,27)/b19-16-
InChIKeyALJANNZTCUUYJB-MNDPQUGUSA-N
XLogP3.97
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822996
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851242
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857766
ethyl 3-[[(Z)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]amino]propanoate
CID 108821591
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108857390
(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821355
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863119
ethyl 2-[[(Z)-3-[2-(3-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827207
(Z)-2-cyano-N-[2-(3,4-diethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 2382177

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide (CID 108821504) is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide is CCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccccc2C)cc1OCC.
What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is ALJANNZTCUUYJB-MNDPQUGUSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-28-21-11-10-18(14-22(21)29-5-2)12-13-25-16-19(15-24)23(27)26-20-9-7-6-8-17(20)3/h6-11,14,16,25H,4-5,12-13H2,1-3H3,(H,26,27)/b19-16-.
What are the key properties of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 393.49 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108821504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).