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

C14H16ClN3O2 — CID 108839702

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1)CCO
InChIInChI=1S/C14H16ClN3O2/c1-18(6-7-19)10-12(8-16)14(20)17-9-11-2-4-13(15)5-3-11/h2-5,10,19H,6-7,9H2,1H3,(H,17,20)/b12-10-
InChIKeyAPJTYESMDPRRFR-BENRWUELSA-N
MW293.75 g/mol
LogP1.29
Rot. Bonds6

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

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (PubChem CID 108839702) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
PubChem CID108839702
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
SMILESCN(/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1)CCO
InChIInChI=1S/C14H16ClN3O2/c1-18(6-7-19)10-12(8-16)14(20)17-9-11-2-4-13(15)5-3-11/h2-5,10,19H,6-7,9H2,1H3,(H,17,20)/b12-10-
InChIKeyAPJTYESMDPRRFR-BENRWUELSA-N
XLogP1.29
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.29
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)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108850091
(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838956
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108822218
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108839743
(Z)-3-(4-acetylpiperazin-1-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839567
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-3-ylprop-2-enamide
CID 2377888
(E)-N-[(4-chlorophenyl)methyl]-2-cyano-3-thiophen-2-ylprop-2-enamide
CID 17373373
(Z)-2-cyano-3-[2-hydroxyethyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822964
N'-[(4-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]oxamide
CID 44995823

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide (CID 108839702) is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is CN(/C=C(/C#N)C(=O)NCc1ccc(Cl)cc1)CCO.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
The InChIKey is APJTYESMDPRRFR-BENRWUELSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-18(6-7-19)10-12(8-16)14(20)17-9-11-2-4-13(15)5-3-11/h2-5,10,19H,6-7,9H2,1H3,(H,17,20)/b12-10-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide has a molecular weight of 293.75 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide is sourced from PubChem (CID 108839702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).