(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide

C14H15ClFN3O — CID 108854631

IUPAC(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(F)cc1)C(=O)NCCCl
InChIInChI=1S/C14H15ClFN3O/c15-6-8-19-14(20)12(9-17)10-18-7-5-11-1-3-13(16)4-2-11/h1-4,10,18H,5-8H2,(H,19,20)/b12-10-
InChIKeyFMSSFHFQGZYOQT-BENRWUELSA-N
MW295.75 g/mol
LogP1.72
Rot. Bonds7

About (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide (PubChem CID 108854631) has the molecular formula C14H15ClFN3O and a molecular weight of 295.75 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
PubChem CID108854631
Molecular FormulaC14H15ClFN3O
Molecular Weight295.75 g/mol
Exact Mass295.09
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
SMILESN#C/C(=C/NCCc1ccc(F)cc1)C(=O)NCCCl
InChIInChI=1S/C14H15ClFN3O/c15-6-8-19-14(20)12(9-17)10-18-7-5-11-1-3-13(16)4-2-11/h1-4,10,18H,5-8H2,(H,19,20)/b12-10-
InChIKeyFMSSFHFQGZYOQT-BENRWUELSA-N
XLogP1.72
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chloropropyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide
CID 108854258
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835304
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-propylprop-2-enamide
CID 108820427
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-methylpropyl)prop-2-enamide
CID 108833081
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863161
(Z)-3-[2-(3-bromophenyl)ethylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854700
(Z)-3-[(4-bromophenyl)methylamino]-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854690
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844268
(Z)-3-(2-chloroethylamino)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108836246
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
CID 108854320

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide (CID 108854631) is (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide is N#C/C(=C/NCCc1ccc(F)cc1)C(=O)NCCCl.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide?
The InChIKey is FMSSFHFQGZYOQT-BENRWUELSA-N. The full InChI is InChI=1S/C14H15ClFN3O/c15-6-8-19-14(20)12(9-17)10-18-7-5-11-1-3-13(16)4-2-11/h1-4,10,18H,5-8H2,(H,19,20)/b12-10-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide has a molecular weight of 295.75 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloroethyl)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]prop-2-enamide is sourced from PubChem (CID 108854631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).