(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide

C19H19N3O — CID 7459694

IUPAC(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
SMILESCc1ccc(C)c(N/C=C(\C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H19N3O/c1-14-8-9-15(2)18(10-14)21-13-17(11-20)19(23)22-12-16-6-4-3-5-7-16/h3-10,13,21H,12H2,1-2H3,(H,22,23)/b17-13+
InChIKeyZTHQIDZTJDYENW-GHRIWEEISA-N
MW305.38 g/mol
LogP3.44
Rot. Bonds5

About (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide

(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide (PubChem CID 7459694) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
PubChem CID7459694
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide
SMILESCc1ccc(C)c(N/C=C(\C#N)C(=O)NCc2ccccc2)c1
InChIInChI=1S/C19H19N3O/c1-14-8-9-15(2)18(10-14)21-13-17(11-20)19(23)22-12-16-6-4-3-5-7-16/h3-10,13,21H,12H2,1-2H3,(H,22,23)/b17-13+
InChIKeyZTHQIDZTJDYENW-GHRIWEEISA-N
XLogP3.44
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-benzyl-2-cyano-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108842178
(Z)-N-benzyl-3-(4-bromo-2-methylanilino)-2-cyanoprop-2-enamide
CID 108842364
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
4-[[(Z)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoyl]amino]butanoic acid
CID 108846040
(Z)-2-cyano-3-(2,5-dimethylanilino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836770
(Z)-N-benzyl-2-cyanobut-2-enamide;ethane
CID 156894406
ethyl 2-[[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 868410
(Z)-N-benzyl-2-cyano-3-[(5-hydroxynaphthalen-1-yl)amino]prop-2-enamide
CID 108842160
(Z)-3-(4-amino-2-chloroanilino)-N-benzyl-2-cyanoprop-2-enamide
CID 108842194
(Z)-3-(2-bromo-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839801
(Z)-3-(2-amino-4-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839813

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide (CID 7459694) is (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide is Cc1ccc(C)c(N/C=C(\C#N)C(=O)NCc2ccccc2)c1.
What is the InChIKey of (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide?
The InChIKey is ZTHQIDZTJDYENW-GHRIWEEISA-N. The full InChI is InChI=1S/C19H19N3O/c1-14-8-9-15(2)18(10-14)21-13-17(11-20)19(23)22-12-16-6-4-3-5-7-16/h3-10,13,21H,12H2,1-2H3,(H,22,23)/b17-13+.
What are the key properties of (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide?
(E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide has a molecular weight of 305.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-2-cyano-3-(2,5-dimethylanilino)prop-2-enamide is sourced from PubChem (CID 7459694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).