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

C18H18N4O — CID 108837326

IUPAC(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NCc1cccnc1)c1ccccc1
InChIInChI=1S/C18H18N4O/c1-14(16-7-3-2-4-8-16)21-13-17(10-19)18(23)22-12-15-6-5-9-20-11-15/h2-9,11,13-14,21H,12H2,1H3,(H,22,23)/b17-13-
InChIKeyWSNMGWFABFYNNJ-LGMDPLHJSA-N
MW306.37 g/mol
LogP2.46
Rot. Bonds6

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

(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837326) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837326
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCC(N/C=C(/C#N)C(=O)NCc1cccnc1)c1ccccc1
InChIInChI=1S/C18H18N4O/c1-14(16-7-3-2-4-8-16)21-13-17(10-19)18(23)22-12-15-6-5-9-20-11-15/h2-9,11,13-14,21H,12H2,1H3,(H,22,23)/b17-13-
InChIKeyWSNMGWFABFYNNJ-LGMDPLHJSA-N
XLogP2.46
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.46
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)-N-(2-chloroethyl)-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108854419
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
(Z)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108833615
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(Z)-3-[(2-bromophenyl)methylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837591
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545
(Z)-3-(azepan-1-yl)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837414
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
CID 108837583
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837405

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837326) is (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide is CC(N/C=C(/C#N)C(=O)NCc1cccnc1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is WSNMGWFABFYNNJ-LGMDPLHJSA-N. The full InChI is InChI=1S/C18H18N4O/c1-14(16-7-3-2-4-8-16)21-13-17(10-19)18(23)22-12-15-6-5-9-20-11-15/h2-9,11,13-14,21H,12H2,1H3,(H,22,23)/b17-13-.
What are the key properties of (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 306.37 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).