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

C14H16ClN3O3 — CID 108824490

IUPAC(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1ccccc1Cl)OC
InChIInChI=1S/C14H16ClN3O3/c1-20-13(21-2)9-17-8-10(7-16)14(19)18-12-6-4-3-5-11(12)15/h3-6,8,13,17H,9H2,1-2H3,(H,18,19)/b10-8-
InChIKeyJSTFLDAGTRFWCC-NTMALXAHSA-N
MW309.75 g/mol
LogP1.89
Rot. Bonds7

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

(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide (PubChem CID 108824490) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
PubChem CID108824490
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1ccccc1Cl)OC
InChIInChI=1S/C14H16ClN3O3/c1-20-13(21-2)9-17-8-10(7-16)14(19)18-12-6-4-3-5-11(12)15/h3-6,8,13,17H,9H2,1-2H3,(H,18,19)/b10-8-
InChIKeyJSTFLDAGTRFWCC-NTMALXAHSA-N
XLogP1.89
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(2,2-dimethoxyethylamino)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 171152539
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-hydroxyethylamino)prop-2-enamide
CID 108824466
(Z)-3-(2-acetamidoethylamino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824512
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108824495
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108856831
(Z)-N-(2-chlorophenyl)-2-cyano-3-(N-ethylanilino)prop-2-enamide
CID 108824386
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(Z)-N-(2-chlorophenyl)-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108824467
methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108823834
(Z)-N-(2-chlorophenyl)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enamide
CID 108824251
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841963

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide (CID 108824490) is (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide is COC(CN/C=C(/C#N)C(=O)Nc1ccccc1Cl)OC.
What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The InChIKey is JSTFLDAGTRFWCC-NTMALXAHSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-20-13(21-2)9-17-8-10(7-16)14(19)18-12-6-4-3-5-11(12)15/h3-6,8,13,17H,9H2,1-2H3,(H,18,19)/b10-8-.
What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide has a molecular weight of 309.75 g/mol, XLogP of 1.89, 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)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide is sourced from PubChem (CID 108824490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).