2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide

C17H15N3O — CID 22478755

IUPAC2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(CNc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15N3O/c1-12(17(19)21)15-7-5-13(6-8-15)11-20-16-4-2-3-14(9-16)10-18/h2-9,20H,1,11H2,(H2,19,21)
InChIKeyAPGYBXCIGSXDBE-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.67
Rot. Bonds5

About 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide

2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide (PubChem CID 22478755) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide
PubChem CID22478755
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide
SMILESC=C(C(N)=O)c1ccc(CNc2cccc(C#N)c2)cc1
InChIInChI=1S/C17H15N3O/c1-12(17(19)21)15-7-5-13(6-8-15)11-20-16-4-2-3-14(9-16)10-18/h2-9,20H,1,11H2,(H2,19,21)
InChIKeyAPGYBXCIGSXDBE-UHFFFAOYSA-N
XLogP2.67
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-cyanoanilino)methyl]benzamide
CID 28580996
2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
CID 22478688
4-[(3-ethynylanilino)methyl]benzamide
CID 28564163
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
N-[(4-chlorophenyl)methyl]-2-(3-cyanoanilino)acetamide
CID 26438582
3-amino-4-[(3-cyanophenyl)methylamino]benzamide
CID 62312022
2-(3-cyanoanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 26438618
4-[(3-methylanilino)methyl]benzamide
CID 28564307
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
2-amino-N-[[4-[(3-cyanoanilino)methyl]phenyl]methyl]-3-cyclopentyl-N,2-dimethylpropanamide
CID 143064522
6-(benzylamino)-N-(3-cyanophenyl)pyridazine-3-carboxamide
CID 109117831
N-(3-cyanophenyl)-4-ethylbenzamide
CID 2552285

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide?
The IUPAC name of 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide (CID 22478755) is 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide is C=C(C(N)=O)c1ccc(CNc2cccc(C#N)c2)cc1.
What is the InChIKey of 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide?
The InChIKey is APGYBXCIGSXDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-12(17(19)21)15-7-5-13(6-8-15)11-20-16-4-2-3-14(9-16)10-18/h2-9,20H,1,11H2,(H2,19,21).
What are the key properties of 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide?
2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide has a molecular weight of 277.33 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyanoanilino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 22478755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).