(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide

C14H16ClN3O — CID 108839976

IUPAC(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCCCl)c1ccccc1
InChIInChI=1S/C14H16ClN3O/c1-11(12-5-3-2-4-6-12)18-14(19)13(9-16)10-17-8-7-15/h2-6,10-11,17H,7-8H2,1H3,(H,18,19)/b13-10-
InChIKeyJLDODWIXHNAONZ-RAXLEYEMSA-N
MW277.76 g/mol
LogP2.10
Rot. Bonds6

About (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide

(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide (PubChem CID 108839976) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
PubChem CID108839976
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\NCCCl)c1ccccc1
InChIInChI=1S/C14H16ClN3O/c1-11(12-5-3-2-4-6-12)18-14(19)13(9-16)10-17-8-7-15/h2-6,10-11,17H,7-8H2,1H3,(H,18,19)/b13-10-
InChIKeyJLDODWIXHNAONZ-RAXLEYEMSA-N
XLogP2.10
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.76
LogP ≤ 52.10
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

methyl 3-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]propanoate
CID 108840193
(Z)-3-(2-chloroethylamino)-2-cyano-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848500
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(1-phenylethyl)prop-2-enamide
CID 108840055
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840217
ethyl 2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]acetate
CID 108840195
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(1-phenylethyl)prop-2-enamide
CID 108839999
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
2-[[(Z)-2-cyano-3-oxo-3-(1-phenylethylamino)prop-1-enyl]amino]-4-methylpentanoic acid
CID 108839954
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide (CID 108839976) is (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C\NCCCl)c1ccccc1.
What is the InChIKey of (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is JLDODWIXHNAONZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-11(12-5-3-2-4-6-12)18-14(19)13(9-16)10-17-8-7-15/h2-6,10-11,17H,7-8H2,1H3,(H,18,19)/b13-10-.
What are the key properties of (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide?
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 277.76 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 108839976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).