(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide

C22H25N3O3 — CID 108857766

IUPAC(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H25N3O3/c1-15-5-7-19(16(2)11-15)25-22(26)18(13-23)14-24-10-9-17-6-8-20(27-3)21(12-17)28-4/h5-8,11-12,14,24H,9-10H2,1-4H3,(H,25,26)/b18-14-
InChIKeyDNNPAJIBVUDXAS-JXAWBTAJSA-N
MW379.46 g/mol
LogP3.50
Rot. Bonds8

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

(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 108857766) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID108857766
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H25N3O3/c1-15-5-7-19(16(2)11-15)25-22(26)18(13-23)14-24-10-9-17-6-8-20(27-3)21(12-17)28-4/h5-8,11-12,14,24H,9-10H2,1-4H3,(H,25,26)/b18-14-
InChIKeyDNNPAJIBVUDXAS-JXAWBTAJSA-N
XLogP3.50
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.50
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-dimethoxyphenyl)ethylamino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820951
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860180
(Z)-N-(4-butylphenyl)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108828035
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821504
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(3-methoxypropyl)prop-2-enamide
CID 108836570
(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851242
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
4-[[(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845840
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-hydroxypropylamino)prop-2-enamide
CID 108857865
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858345
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide (CID 108857766) is (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide is COc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1OC.
What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is DNNPAJIBVUDXAS-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15-5-7-19(16(2)11-15)25-22(26)18(13-23)14-24-10-9-17-6-8-20(27-3)21(12-17)28-4/h5-8,11-12,14,24H,9-10H2,1-4H3,(H,25,26)/b18-14-.
What are the key properties of (Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 3.50, 8 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-dimethoxyphenyl)ethylamino]-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).