2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide

C22H18N2O2 — CID 91059997

IUPAC2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(/C=N/c1ccc(C#C)cc1)C(=O)c1ccccc1C
InChIInChI=1S/C22H18N2O2/c1-4-14-23-22(26)20(21(25)19-9-7-6-8-16(19)3)15-24-18-12-10-17(5-2)11-13-18/h1-2,6-13,15,20H,14H2,3H3,(H,23,26)/b24-15+
InChIKeyMMMNAXMLVCCBBB-BUVRLJJBSA-N
MW342.40 g/mol
LogP2.93
Rot. Bonds6

About 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide

2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide (PubChem CID 91059997) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide
PubChem CID91059997
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(/C=N/c1ccc(C#C)cc1)C(=O)c1ccccc1C
InChIInChI=1S/C22H18N2O2/c1-4-14-23-22(26)20(21(25)19-9-7-6-8-16(19)3)15-24-18-12-10-17(5-2)11-13-18/h1-2,6-13,15,20H,14H2,3H3,(H,23,26)/b24-15+
InChIKeyMMMNAXMLVCCBBB-BUVRLJJBSA-N
XLogP2.93
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide (CID 91059997) is 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide is C#CCNC(=O)C(/C=N/c1ccc(C#C)cc1)C(=O)c1ccccc1C.
What is the InChIKey of 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide?
The InChIKey is MMMNAXMLVCCBBB-BUVRLJJBSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-4-14-23-22(26)20(21(25)19-9-7-6-8-16(19)3)15-24-18-12-10-17(5-2)11-13-18/h1-2,6-13,15,20H,14H2,3H3,(H,23,26)/b24-15+.
What are the key properties of 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide?
2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide has a molecular weight of 342.40 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethynylphenyl)iminomethyl]-3-(2-methylphenyl)-3-oxo-N-prop-2-ynylpropanamide is sourced from PubChem (CID 91059997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).