(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

C18H16ClN3O2 — CID 108858489

IUPAC(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1N/C=C(/C#N)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H16ClN3O2/c1-12-4-3-5-15(8-12)22-18(23)13(10-20)11-21-16-9-14(19)6-7-17(16)24-2/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-
InChIKeyFUCCFHODBLASPL-QBFSEMIESA-N
MW341.80 g/mol
LogP4.12
Rot. Bonds5

About (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide

(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 108858489) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID108858489
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1N/C=C(/C#N)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C18H16ClN3O2/c1-12-4-3-5-15(8-12)22-18(23)13(10-20)11-21-16-9-14(19)6-7-17(16)24-2/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-
InChIKeyFUCCFHODBLASPL-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-acetylphenyl)-3-(5-chloro-2-methoxyanilino)-2-cyanoprop-2-enamide
CID 108856624
(Z)-3-(5-chloro-2-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858549
(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858750
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-3-(5-chloro-2-hydroxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858598
(Z)-3-(3-bromoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827840
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108827720
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108827702
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-[2-(3-methylphenyl)ethylamino]prop-2-enamide
CID 108827949

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 108858489) is (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is COc1ccc(Cl)cc1N/C=C(/C#N)C(=O)Nc1cccc(C)c1.
What is the InChIKey of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is FUCCFHODBLASPL-QBFSEMIESA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-12-4-3-5-15(8-12)22-18(23)13(10-20)11-21-16-9-14(19)6-7-17(16)24-2/h3-9,11,21H,1-2H3,(H,22,23)/b13-11-.
What are the key properties of (Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)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-(5-chloro-2-methoxyanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108858489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).