(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide

C18H17N3O2 — CID 7459691

IUPAC(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(\C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-23-17-9-5-8-16(10-17)20-13-15(11-19)18(22)21-12-14-6-3-2-4-7-14/h2-10,13,20H,12H2,1H3,(H,21,22)/b15-13+
InChIKeyODFRXXFDVIWNIT-FYWRMAATSA-N
MW307.35 g/mol
LogP2.83
Rot. Bonds6

About (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide (PubChem CID 7459691) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
PubChem CID7459691
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
SMILESCOc1cccc(N/C=C(\C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C18H17N3O2/c1-23-17-9-5-8-16(10-17)20-13-15(11-19)18(22)21-12-14-6-3-2-4-7-14/h2-10,13,20H,12H2,1H3,(H,21,22)/b15-13+
InChIKeyODFRXXFDVIWNIT-FYWRMAATSA-N
XLogP2.83
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.83
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'}

Analyze (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
(Z)-3-(3-acetylanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842189
(Z)-N-benzyl-2-cyano-3-(3-hydroxyanilino)prop-2-enamide
CID 108842100
(Z)-N-(2-chloroethyl)-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108854494
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840948
(Z)-2-cyano-3-(3-methoxyanilino)-N-(2-methylphenyl)prop-2-enamide
CID 108821409
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
(Z)-N-benzyl-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108842121
(E)-N-benzyl-2-cyano-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 35635544
(Z)-2-cyano-3-(2-hydroxyanilino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840720
methyl (E)-2-cyano-3-(3-phenylmethoxyanilino)prop-2-enoate
CID 17138360
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108842324

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide (CID 7459691) is (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide is COc1cccc(N/C=C(\C#N)C(=O)NCc2ccccc2)c1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
The InChIKey is ODFRXXFDVIWNIT-FYWRMAATSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-23-17-9-5-8-16(10-17)20-13-15(11-19)18(22)21-12-14-6-3-2-4-7-14/h2-10,13,20H,12H2,1H3,(H,21,22)/b15-13+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide has a molecular weight of 307.35 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide is sourced from PubChem (CID 7459691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).