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

C19H18ClN3O2 — CID 108858262

IUPAC(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1C
InChIInChI=1S/C19H18ClN3O2/c1-12-4-7-18(25-3)17(8-12)23-19(24)14(10-21)11-22-16-6-5-15(20)9-13(16)2/h4-9,11,22H,1-3H3,(H,23,24)/b14-11-
InChIKeyKZIMYJTVOOHCTO-KAMYIIQDSA-N
MW355.83 g/mol
LogP4.42
Rot. Bonds5

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

(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 108858262) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID108858262
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1C
InChIInChI=1S/C19H18ClN3O2/c1-12-4-7-18(25-3)17(8-12)23-19(24)14(10-21)11-22-16-6-5-15(20)9-13(16)2/h4-9,11,22H,1-3H3,(H,23,24)/b14-11-
InChIKeyKZIMYJTVOOHCTO-KAMYIIQDSA-N
XLogP4.42
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 54.42
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)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108827720
(Z)-2-cyano-3-(4-hydroxy-2-methylanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858158
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108827702
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858489
(Z)-3-(4-amino-2-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827724
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858006
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857852
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108858097
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 108858262) is (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C(C#N)=C\Nc1ccc(Cl)cc1C.
What is the InChIKey of (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is KZIMYJTVOOHCTO-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-12-4-7-18(25-3)17(8-12)23-19(24)14(10-21)11-22-16-6-5-15(20)9-13(16)2/h4-9,11,22H,1-3H3,(H,23,24)/b14-11-.
What are the key properties of (Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 4.42, 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-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).