N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide

C14H15N3O — CID 168906449

IUPACN-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide
SMILESC=CC(=O)NC/C(=N\C)c1c(C)cccc1C#N
InChIInChI=1S/C14H15N3O/c1-4-13(18)17-9-12(16-3)14-10(2)6-5-7-11(14)8-15/h4-7H,1,9H2,2-3H3,(H,17,18)/b16-12+
InChIKeyVLJLPXDOSWTLNV-FOWTUZBSSA-N
MW241.29 g/mol
LogP1.59
Rot. Bonds4

About N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide

N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide (PubChem CID 168906449) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide
PubChem CID168906449
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC NameN-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide
SMILESC=CC(=O)NC/C(=N\C)c1c(C)cccc1C#N
InChIInChI=1S/C14H15N3O/c1-4-13(18)17-9-12(16-3)14-10(2)6-5-7-11(14)8-15/h4-7H,1,9H2,2-3H3,(H,17,18)/b16-12+
InChIKeyVLJLPXDOSWTLNV-FOWTUZBSSA-N
XLogP1.59
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide?
The IUPAC name of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide (CID 168906449) is N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide?
The canonical SMILES for N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide is C=CC(=O)NC/C(=N\C)c1c(C)cccc1C#N.
What is the InChIKey of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide?
The InChIKey is VLJLPXDOSWTLNV-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H15N3O/c1-4-13(18)17-9-12(16-3)14-10(2)6-5-7-11(14)8-15/h4-7H,1,9H2,2-3H3,(H,17,18)/b16-12+.
What are the key properties of N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide?
N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide has a molecular weight of 241.29 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide is sourced from PubChem (CID 168906449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).