(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide

C14H16ClN3O — CID 108854419

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

About (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide

(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide (PubChem CID 108854419) has the molecular formula C14H16ClN3O and a molecular weight of 277.76 g/mol. Its IUPAC name is (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
PubChem CID108854419
Molecular FormulaC14H16ClN3O
Molecular Weight277.76 g/mol
Exact Mass277.10
IUPAC Name(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NCCCl)c1ccccc1
InChIInChI=1S/C14H16ClN3O/c1-11(12-5-3-2-4-6-12)18-10-13(9-16)14(19)17-8-7-15/h2-6,10-11,18H,7-8H2,1H3,(H,17,19)/b13-10-
InChIKeyWEYOKORNSHQNCN-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': '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-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108833615
(Z)-3-(2-chloroethylamino)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108839976
(Z)-N-(2-chlorophenyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108824317
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326
3-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817625
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108817232
(Z)-3-(4-benzhydrylpiperazin-1-yl)-N-(2-chloroethyl)-2-cyanoprop-2-enamide
CID 108854399
(Z)-2-cyano-N-(2-methoxyphenyl)-3-(1-phenylethylamino)prop-2-enamide
CID 108820961
6-[[(Z)-2-cyano-3-[1-(4-methoxyphenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845124
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 108835137
4-[[(Z)-2-cyano-3-(1-phenylethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819097
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-hydroxybutan-2-ylamino)prop-2-enamide
CID 108854553

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide (CID 108854419) is (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide is CC(N/C=C(/C#N)C(=O)NCCCl)c1ccccc1.
What is the InChIKey of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
The InChIKey is WEYOKORNSHQNCN-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-11(12-5-3-2-4-6-12)18-10-13(9-16)14(19)17-8-7-15/h2-6,10-11,18H,7-8H2,1H3,(H,17,19)/b13-10-.
What are the key properties of (Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide?
(Z)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)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)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide is sourced from PubChem (CID 108854419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).