N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide

C19H19N3O — CID 42414921

IUPACN-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N\N(CCC#N)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19N3O/c1-15-4-8-17(9-5-15)14-21-22(13-3-12-20)19(23)18-10-6-16(2)7-11-18/h4-11,14H,3,13H2,1-2H3/b21-14-
InChIKeyLTBAQBRPUUPKQT-STZFKDTASA-N
MW305.38 g/mol
LogP3.69
Rot. Bonds5

About N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide

N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 42414921) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID42414921
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC NameN-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
SMILESCc1ccc(/C=N\N(CCC#N)C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H19N3O/c1-15-4-8-17(9-5-15)14-21-22(13-3-12-20)19(23)18-10-6-16(2)7-11-18/h4-11,14H,3,13H2,1-2H3/b21-14-
InChIKeyLTBAQBRPUUPKQT-STZFKDTASA-N
XLogP3.69
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide (CID 42414921) is N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide is Cc1ccc(/C=N\N(CCC#N)C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is LTBAQBRPUUPKQT-STZFKDTASA-N. The full InChI is InChI=1S/C19H19N3O/c1-15-4-8-17(9-5-15)14-21-22(13-3-12-20)19(23)18-10-6-16(2)7-11-18/h4-11,14H,3,13H2,1-2H3/b21-14-.
What are the key properties of N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide?
N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 305.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-4-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 42414921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).