(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C20H20ClN3O2 — CID 108858006

IUPAC(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H20ClN3O2/c1-12-5-6-17(14(3)7-12)24-20(25)15(10-22)11-23-18-8-13(2)16(21)9-19(18)26-4/h5-9,11,23H,1-4H3,(H,24,25)/b15-11-
InChIKeyFLEZWZHCTKBSOM-PTNGSMBKSA-N
MW369.85 g/mol
LogP4.73
Rot. Bonds5

About (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 108858006) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID108858006
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C20H20ClN3O2/c1-12-5-6-17(14(3)7-12)24-20(25)15(10-22)11-23-18-8-13(2)16(21)9-19(18)26-4/h5-9,11,23H,1-4H3,(H,24,25)/b15-11-
InChIKeyFLEZWZHCTKBSOM-PTNGSMBKSA-N
XLogP4.73
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860240
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
(Z)-2-cyano-3-(2,4-dimethoxyanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857887
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108827720
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262
(Z)-N-(3-acetylphenyl)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyanoprop-2-enamide
CID 108856887
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108824365
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 108858006) is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is COc1cc(Cl)c(C)cc1N/C=C(/C#N)C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is FLEZWZHCTKBSOM-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-12-5-6-17(14(3)7-12)24-20(25)15(10-22)11-23-18-8-13(2)16(21)9-19(18)26-4/h5-9,11,23H,1-4H3,(H,24,25)/b15-11-.
What are the key properties of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 369.85 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108858006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).