(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide

C18H16ClN3O3 — CID 108824251

IUPAC(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H16ClN3O3/c1-24-16-8-7-13(9-17(16)25-2)21-11-12(10-20)18(23)22-15-6-4-3-5-14(15)19/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyHRRYPZMEMQHNKY-QXMHVHEDSA-N
MW357.80 g/mol
LogP3.82
Rot. Bonds6

About (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide

(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide (PubChem CID 108824251) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
PubChem CID108824251
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1OC
InChIInChI=1S/C18H16ClN3O3/c1-24-16-8-7-13(9-17(16)25-2)21-11-12(10-20)18(23)22-15-6-4-3-5-14(15)19/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-
InChIKeyHRRYPZMEMQHNKY-QXMHVHEDSA-N
XLogP3.82
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.82
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)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108835767
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821143
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822788
ethyl 2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108826859
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,4-dimethoxyanilino)prop-2-enamide
CID 108824427
(Z)-3-(3-chloroanilino)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821016
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849513
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108827826
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108859945
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108814967
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide (CID 108824251) is (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1OC.
What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
The InChIKey is HRRYPZMEMQHNKY-QXMHVHEDSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-24-16-8-7-13(9-17(16)25-2)21-11-12(10-20)18(23)22-15-6-4-3-5-14(15)19/h3-9,11,21H,1-2H3,(H,22,23)/b12-11-.
What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide has a molecular weight of 357.80 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108824251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).