(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

C18H16ClN3O2 — CID 108820917

IUPAC(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(Cl)c1C
InChIInChI=1S/C18H16ClN3O2/c1-12-14(19)6-5-8-15(12)21-11-13(10-20)18(23)22-16-7-3-4-9-17(16)24-2/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-
InChIKeyMGYFWAFGLURPIR-QBFSEMIESA-N
MW341.80 g/mol
LogP4.12
Rot. Bonds5

About (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide

(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 108820917) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID108820917
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(Cl)c1C
InChIInChI=1S/C18H16ClN3O2/c1-12-14(19)6-5-8-15(12)21-11-13(10-20)18(23)22-16-7-3-4-9-17(16)24-2/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-
InChIKeyMGYFWAFGLURPIR-QBFSEMIESA-N
XLogP4.12
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.12
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-(3-chloro-2-methylphenyl)-2-cyano-3-(2-ethoxyanilino)prop-2-enamide
CID 108823764
N-(3-chloro-2-methylphenyl)-N'-(2-methoxyphenyl)oxamide
CID 45000336
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]-N-(2-methoxyphenyl)prop-2-enamide
CID 108820969
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821009
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821058
(Z)-2-cyano-3-(3,5-dimethylanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108821154
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821143
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108824427
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 108821564

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide (CID 108820917) is (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)/C(C#N)=C\Nc1cccc(Cl)c1C.
What is the InChIKey of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is MGYFWAFGLURPIR-QBFSEMIESA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-12-14(19)6-5-8-15(12)21-11-13(10-20)18(23)22-16-7-3-4-9-17(16)24-2/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-.
What are the key properties of (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide?
(Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 341.80 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chloro-2-methylanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108820917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).