(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide

C18H18N4O — CID 108821583

IUPAC(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2C)c(N)c1
InChIInChI=1S/C18H18N4O/c1-12-7-8-17(15(20)9-12)21-11-14(10-19)18(23)22-16-6-4-3-5-13(16)2/h3-9,11,21H,20H2,1-2H3,(H,22,23)/b14-11-
InChIKeyWJVUAOAMCAPWQJ-KAMYIIQDSA-N
MW306.37 g/mol
LogP3.34
Rot. Bonds4

About (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide

(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 108821583) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
PubChem CID108821583
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2C)c(N)c1
InChIInChI=1S/C18H18N4O/c1-12-7-8-17(15(20)9-12)21-11-14(10-19)18(23)22-16-6-4-3-5-13(16)2/h3-9,11,21H,20H2,1-2H3,(H,22,23)/b14-11-
InChIKeyWJVUAOAMCAPWQJ-KAMYIIQDSA-N
XLogP3.34
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
4-[[(Z)-3-(2-amino-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823448
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821585
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108821570
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108857505
(Z)-2-cyano-N-(2-methylphenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108821488
(Z)-2-cyano-N-(2-methylphenyl)-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108821400
(Z)-2-cyano-3-(2-methylanilino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 108824639
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(2-methylanilino)prop-2-enamide
CID 108825385

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 108821583) is (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2C)c(N)c1.
What is the InChIKey of (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is WJVUAOAMCAPWQJ-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-7-8-17(15(20)9-12)21-11-14(10-19)18(23)22-16-6-4-3-5-13(16)2/h3-9,11,21H,20H2,1-2H3,(H,22,23)/b14-11-.
What are the key properties of (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
(Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 306.37 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-amino-4-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108821583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).