(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide

C20H21N3O — CID 108857823

IUPAC(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C)c2C)c(C)c1
InChIInChI=1S/C20H21N3O/c1-13-8-9-18(15(3)10-13)23-20(24)17(11-21)12-22-19-7-5-6-14(2)16(19)4/h5-10,12,22H,1-4H3,(H,23,24)/b17-12-
InChIKeySGWLPISJGLHYIG-ATVHPVEESA-N
MW319.41 g/mol
LogP4.38
Rot. Bonds4

About (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 108857823) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID108857823
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C)c2C)c(C)c1
InChIInChI=1S/C20H21N3O/c1-13-8-9-18(15(3)10-13)23-20(24)17(11-21)12-22-19-7-5-6-14(2)16(19)4/h5-10,12,22H,1-4H3,(H,23,24)/b17-12-
InChIKeySGWLPISJGLHYIG-ATVHPVEESA-N
XLogP4.38
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821583
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857925
(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
(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-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide (CID 108857823) is (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(C)c2C)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is SGWLPISJGLHYIG-ATVHPVEESA-N. The full InChI is InChI=1S/C20H21N3O/c1-13-8-9-18(15(3)10-13)23-20(24)17(11-21)12-22-19-7-5-6-14(2)16(19)4/h5-10,12,22H,1-4H3,(H,23,24)/b17-12-.
What are the key properties of (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).