(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide

C20H20ClN3O — CID 108823601

IUPAC(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
SMILESCCc1cccc(C)c1N/C=C(/C#N)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20ClN3O/c1-4-15-8-5-7-13(2)19(15)23-12-16(11-22)20(25)24-18-10-6-9-17(21)14(18)3/h5-10,12,23H,4H2,1-3H3,(H,24,25)/b16-12-
InChIKeyJGVGGDDJNFJXOA-VBKFSLOCSA-N
MW353.85 g/mol
LogP4.98
Rot. Bonds5

About (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide

(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide (PubChem CID 108823601) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
PubChem CID108823601
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
SMILESCCc1cccc(C)c1N/C=C(/C#N)C(=O)Nc1cccc(Cl)c1C
InChIInChI=1S/C20H20ClN3O/c1-4-15-8-5-7-13(2)19(15)23-12-16(11-22)20(25)24-18-10-6-9-17(21)14(18)3/h5-10,12,23H,4H2,1-3H3,(H,24,25)/b16-12-
InChIKeyJGVGGDDJNFJXOA-VBKFSLOCSA-N
XLogP4.98
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.98
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)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108823764
(Z)-2-cyano-3-(2-ethyl-6-methylanilino)-N-propylprop-2-enamide
CID 108820244
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
(Z)-3-(4-acetylanilino)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108823616
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 108850848
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2,6-diethylanilino)prop-2-enamide
CID 108826578
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108823783
(Z)-N-(4-butylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108828074
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-nitroanilino)prop-2-enamide
CID 108823607
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-nitroanilino)prop-2-enamide
CID 108823509

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide (CID 108823601) is (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide is CCc1cccc(C)c1N/C=C(/C#N)C(=O)Nc1cccc(Cl)c1C.
What is the InChIKey of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
The InChIKey is JGVGGDDJNFJXOA-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-4-15-8-5-7-13(2)19(15)23-12-16(11-22)20(25)24-18-10-6-9-17(21)14(18)3/h5-10,12,23H,4H2,1-3H3,(H,24,25)/b16-12-.
What are the key properties of (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide?
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide is sourced from PubChem (CID 108823601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).