(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

C14H16ClN3O2 — CID 108822218

IUPAC(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N(C)CCO)cc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-10-3-4-12(7-13(10)15)17-14(20)11(8-16)9-18(2)5-6-19/h3-4,7,9,19H,5-6H2,1-2H3,(H,17,20)/b11-9-
InChIKeyJUBHIUFAHFCHLD-LUAWRHEFSA-N
MW293.75 g/mol
LogP1.92
Rot. Bonds5

About (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide

(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (PubChem CID 108822218) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
PubChem CID108822218
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\N(C)CCO)cc1Cl
InChIInChI=1S/C14H16ClN3O2/c1-10-3-4-12(7-13(10)15)17-14(20)11(8-16)9-18(2)5-6-19/h3-4,7,9,19H,5-6H2,1-2H3,(H,17,20)/b11-9-
InChIKeyJUBHIUFAHFCHLD-LUAWRHEFSA-N
XLogP1.92
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108859031
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108850091
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108815146
3-[[(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819608
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enamide
CID 108822198
(Z)-3-(2-acetamidoethylamino)-N-(3-chloro-4-methylphenyl)-2-cyanoprop-2-enamide
CID 108822276
(Z)-3-[butyl(methyl)amino]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 108860505
(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-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108839702
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-hydroxyphenyl)prop-2-enamide
CID 877231

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (CID 108822218) is (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\N(C)CCO)cc1Cl.
What is the InChIKey of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The InChIKey is JUBHIUFAHFCHLD-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10-3-4-12(7-13(10)15)17-14(20)11(8-16)9-18(2)5-6-19/h3-4,7,9,19H,5-6H2,1-2H3,(H,17,20)/b11-9-.
What are the key properties of (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide has a molecular weight of 293.75 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is sourced from PubChem (CID 108822218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).