(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide

C17H16N4O2 — CID 108837295

IUPAC(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-16-6-4-15(5-7-16)20-12-14(9-18)17(22)21-11-13-3-2-8-19-10-13/h2-8,10,12,20H,11H2,1H3,(H,21,22)/b14-12-
InChIKeyLQRLFMOKEODHKI-OWBHPGMISA-N
MW308.34 g/mol
LogP2.23
Rot. Bonds6

About (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 108837295) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID108837295
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCOc1ccc(N/C=C(/C#N)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C17H16N4O2/c1-23-16-6-4-15(5-7-16)20-12-14(9-18)17(22)21-11-13-3-2-8-19-10-13/h2-8,10,12,20H,11H2,1H3,(H,21,22)/b14-12-
InChIKeyLQRLFMOKEODHKI-OWBHPGMISA-N
XLogP2.23
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-3-(4-fluoroanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837358
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(Z)-2-cyano-3-(2-methoxy-5-methylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837375
(Z)-2-cyano-3-(3-methylsulfanylanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837405
(Z)-2-cyano-3-(naphthalen-1-ylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837477
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
(Z)-2-cyano-3-(4-methoxyanilino)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108838787
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(4-methoxyanilino)prop-2-enamide
CID 108863285
(Z)-3-(2-acetamidoethylamino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837522
ethyl 3-[[(Z)-2-cyano-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-enyl]amino]propanoate
CID 108837583
(Z)-2-cyano-3-(1-phenylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837326

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 108837295) is (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide is COc1ccc(N/C=C(/C#N)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is LQRLFMOKEODHKI-OWBHPGMISA-N. The full InChI is InChI=1S/C17H16N4O2/c1-23-16-6-4-15(5-7-16)20-12-14(9-18)17(22)21-11-13-3-2-8-19-10-13/h2-8,10,12,20H,11H2,1H3,(H,21,22)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 108837295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).