(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide

C19H19N3O2 — CID 108857505

IUPAC(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C19H19N3O2/c1-12-7-8-18(23)17(9-12)21-11-15(10-20)19(24)22-16-6-4-5-13(2)14(16)3/h4-9,11,21,23H,1-3H3,(H,22,24)/b15-11-
InChIKeyKKTBXVHLQJQVJM-PTNGSMBKSA-N
MW321.38 g/mol
LogP3.78
Rot. Bonds4

About (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide

(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide (PubChem CID 108857505) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
PubChem CID108857505
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
SMILESCc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2cccc(C)c2C)c1
InChIInChI=1S/C19H19N3O2/c1-12-7-8-18(23)17(9-12)21-11-15(10-20)19(24)22-16-6-4-5-13(2)14(16)3/h4-9,11,21,23H,1-3H3,(H,22,24)/b15-11-
InChIKeyKKTBXVHLQJQVJM-PTNGSMBKSA-N
XLogP3.78
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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)-2-cyano-N-(2-cyanophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108826655
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-methylphenyl)prop-2-enamide
CID 108817279
(Z)-2-cyano-3-(2-hydroxy-5-methylanilino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857132
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 7708098
(Z)-3-(4-tert-butylanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857574
(Z)-N-(4-aminophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108818080
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
(Z)-2-cyano-3-(3,4-dichloroanilino)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857354

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide (CID 108857505) is (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide is Cc1ccc(O)c(N/C=C(/C#N)C(=O)Nc2cccc(C)c2C)c1.
What is the InChIKey of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
The InChIKey is KKTBXVHLQJQVJM-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12-7-8-18(23)17(9-12)21-11-15(10-20)19(24)22-16-6-4-5-13(2)14(16)3/h4-9,11,21,23H,1-3H3,(H,22,24)/b15-11-.
What are the key properties of (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide?
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide is sourced from PubChem (CID 108857505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).