(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide

C20H20ClN3O — CID 108840220

IUPAC(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H20ClN3O/c1-15(17-5-3-2-4-6-17)24-20(25)18(13-22)14-23-12-11-16-7-9-19(21)10-8-16/h2-10,14-15,23H,11-12H2,1H3,(H,24,25)/b18-14-
InChIKeyBQPMRTYEXQAARI-JXAWBTAJSA-N
MW353.85 g/mol
LogP3.76
Rot. Bonds7

About (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide

(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 108840220) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID108840220
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H20ClN3O/c1-15(17-5-3-2-4-6-17)24-20(25)18(13-22)14-23-12-11-16-7-9-19(21)10-8-16/h2-10,14-15,23H,11-12H2,1H3,(H,24,25)/b18-14-
InChIKeyBQPMRTYEXQAARI-JXAWBTAJSA-N
XLogP3.76
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840217
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845760
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
CID 108840193
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
CID 108846956
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844268
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(1-phenylethyl)prop-2-enamide
CID 108840055
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847998
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 108840220) is (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is BQPMRTYEXQAARI-JXAWBTAJSA-N. The full InChI is InChI=1S/C20H20ClN3O/c1-15(17-5-3-2-4-6-17)24-20(25)18(13-22)14-23-12-11-16-7-9-19(21)10-8-16/h2-10,14-15,23H,11-12H2,1H3,(H,24,25)/b18-14-.
What are the key properties of (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide?
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 353.85 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108840220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).