(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide

C18H13ClN4O2 — CID 108825772

IUPAC(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2C#N)cc1Cl
InChIInChI=1S/C18H13ClN4O2/c1-25-17-7-6-14(8-15(17)19)23-18(24)13(10-21)11-22-16-5-3-2-4-12(16)9-20/h2-8,11,22H,1H3,(H,23,24)/b13-11-
InChIKeyPGQISIBOFWCMAT-QBFSEMIESA-N
MW352.78 g/mol
LogP3.68
Rot. Bonds5

About (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide

(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide (PubChem CID 108825772) has the molecular formula C18H13ClN4O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
PubChem CID108825772
Molecular FormulaC18H13ClN4O2
Molecular Weight352.78 g/mol
Exact Mass352.07
IUPAC Name(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2C#N)cc1Cl
InChIInChI=1S/C18H13ClN4O2/c1-25-17-7-6-14(8-15(17)19)23-18(24)13(10-21)11-22-16-5-3-2-4-12(16)9-20/h2-8,11,22H,1H3,(H,23,24)/b13-11-
InChIKeyPGQISIBOFWCMAT-QBFSEMIESA-N
XLogP3.68
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108859232
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108825817
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822788
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853262
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887
N-(3-chloro-4-methoxyphenyl)-N'-(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969258
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide (CID 108825772) is (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2ccccc2C#N)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
The InChIKey is PGQISIBOFWCMAT-QBFSEMIESA-N. The full InChI is InChI=1S/C18H13ClN4O2/c1-25-17-7-6-14(8-15(17)19)23-18(24)13(10-21)11-22-16-5-3-2-4-12(16)9-20/h2-8,11,22H,1H3,(H,23,24)/b13-11-.
What are the key properties of (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide?
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide has a molecular weight of 352.78 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide is sourced from PubChem (CID 108825772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).