(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide

C15H17ClN4O2 — CID 108822276

IUPAC(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H17ClN4O2/c1-10-3-4-13(7-14(10)16)20-15(22)12(8-17)9-18-5-6-19-11(2)21/h3-4,7,9,18H,5-6H2,1-2H3,(H,19,21)(H,20,22)/b12-9-
InChIKeyRDBQJPOULKVRHC-XFXZXTDPSA-N
MW320.78 g/mol
LogP1.72
Rot. Bonds6

About (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide

(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide (PubChem CID 108822276) has the molecular formula C15H17ClN4O2 and a molecular weight of 320.78 g/mol. Its IUPAC name is (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
PubChem CID108822276
Molecular FormulaC15H17ClN4O2
Molecular Weight320.78 g/mol
Exact Mass320.10
IUPAC Name(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
SMILESCC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C15H17ClN4O2/c1-10-3-4-13(7-14(10)16)20-15(22)12(8-17)9-18-5-6-19-11(2)21/h3-4,7,9,18H,5-6H2,1-2H3,(H,19,21)(H,20,22)/b12-9-
InChIKeyRDBQJPOULKVRHC-XFXZXTDPSA-N
XLogP1.72
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-4-methylphenyl)-2-cyano-3-(3-phenylpropylamino)prop-2-enamide
CID 108822372
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108822198
3-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816310
(Z)-3-(3-butoxypropylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822072
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108822257
(Z)-3-(2-acetamidoethylamino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824512
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,4-dichloroanilino)prop-2-enamide
CID 108822050
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108822218
3-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108825748

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide (CID 108822276) is (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide is CC(=O)NCCN/C=C(/C#N)C(=O)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
The InChIKey is RDBQJPOULKVRHC-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H17ClN4O2/c1-10-3-4-13(7-14(10)16)20-15(22)12(8-17)9-18-5-6-19-11(2)21/h3-4,7,9,18H,5-6H2,1-2H3,(H,19,21)(H,20,22)/b12-9-.
What are the key properties of (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide?
(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide has a molecular weight of 320.78 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108822276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).