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

C19H18ClN3O3 — CID 108835767

IUPAC(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)cc1OC
InChIInChI=1S/C19H18ClN3O3/c1-25-17-8-7-15(9-18(17)26-2)22-12-14(10-21)19(24)23-11-13-5-3-4-6-16(13)20/h3-9,12,22H,11H2,1-2H3,(H,23,24)/b14-12-
InChIKeyHIJNUQOQACIMBV-OWBHPGMISA-N
MW371.82 g/mol
LogP3.49
Rot. Bonds7

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

(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide (PubChem CID 108835767) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
PubChem CID108835767
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)cc1OC
InChIInChI=1S/C19H18ClN3O3/c1-25-17-8-7-15(9-18(17)26-2)22-12-14(10-21)19(24)23-11-13-5-3-4-6-16(13)20/h3-9,12,22H,11H2,1-2H3,(H,23,24)/b14-12-
InChIKeyHIJNUQOQACIMBV-OWBHPGMISA-N
XLogP3.49
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.49
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-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-3-(3-acetylanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835879
3-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108835770
2-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]acetic acid
CID 108843918
methyl 2-[[(Z)-3-[(2-chlorophenyl)methylamino]-2-cyano-3-oxoprop-1-enyl]amino]acetate
CID 108836093
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108836009
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836513
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108835864
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108836052
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108835918
(Z)-3-(5-chloro-2-hydroxyanilino)-N-[(2-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108835910

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
The IUPAC name of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide (CID 108835767) is (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide.
What is the SMILES notation for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
The canonical SMILES for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)NCc2ccccc2Cl)cc1OC.
What is the InChIKey of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
The InChIKey is HIJNUQOQACIMBV-OWBHPGMISA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-25-17-8-7-15(9-18(17)26-2)22-12-14(10-21)19(24)23-11-13-5-3-4-6-16(13)20/h3-9,12,22H,11H2,1-2H3,(H,23,24)/b14-12-.
What are the key properties of (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide?
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide has a molecular weight of 371.82 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide is sourced from PubChem (CID 108835767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).