(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide

C17H14ClN3O2 — CID 112979619

IUPAC(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C(\C#N)C(=O)NCc1ccncc1
InChIInChI=1S/C17H14ClN3O2/c1-23-16-3-2-15(18)9-13(16)8-14(10-19)17(22)21-11-12-4-6-20-7-5-12/h2-9H,11H2,1H3,(H,21,22)/b14-8+
InChIKeyUNLGNDMRKDMBDT-RIYZIHGNSA-N
MW327.77 g/mol
LogP2.97
Rot. Bonds5

About (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 112979619) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID112979619
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCOc1ccc(Cl)cc1/C=C(\C#N)C(=O)NCc1ccncc1
InChIInChI=1S/C17H14ClN3O2/c1-23-16-3-2-15(18)9-13(16)8-14(10-19)17(22)21-11-12-4-6-20-7-5-12/h2-9H,11H2,1H3,(H,21,22)/b14-8+
InChIKeyUNLGNDMRKDMBDT-RIYZIHGNSA-N
XLogP2.97
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 52.97
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979612
(E)-2-cyano-N-(pyridin-4-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979602
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(E)-N-benzyl-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126376176
(E)-2-cyano-N-(pyridin-3-ylmethyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 112979558
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373579
(Z)-2-cyano-3-(2-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124626592
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583
(Z)-2-cyano-3-(2,4-dichlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 2389556
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 112979619) is (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide is COc1ccc(Cl)cc1/C=C(\C#N)C(=O)NCc1ccncc1.
What is the InChIKey of (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is UNLGNDMRKDMBDT-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H14ClN3O2/c1-23-16-3-2-15(18)9-13(16)8-14(10-19)17(22)21-11-12-4-6-20-7-5-12/h2-9H,11H2,1H3,(H,21,22)/b14-8+.
What are the key properties of (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 327.77 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 112979619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).