4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide

C24H21N3O — CID 18404990

IUPAC4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2C)cc1
InChIInChI=1S/C24H21N3O/c1-17-16-21(23(28)19-6-3-2-4-7-19)10-9-18(17)8-5-15-27-22-13-11-20(12-14-22)24(25)26/h2-4,6-7,9-14,16,27H,15H2,1H3,(H3,25,26)
InChIKeyNCYQKLUXUAAEPE-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.97
Rot. Bonds5

About 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide

4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide (PubChem CID 18404990) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
PubChem CID18404990
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2C)cc1
InChIInChI=1S/C24H21N3O/c1-17-16-21(23(28)19-6-3-2-4-7-19)10-9-18(17)8-5-15-27-22-13-11-20(12-14-22)24(25)26/h2-4,6-7,9-14,16,27H,15H2,1H3,(H3,25,26)
InChIKeyNCYQKLUXUAAEPE-UHFFFAOYSA-N
XLogP3.97
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404928
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
CID 70160342
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 70159546
methyl 3-[N-butanoyl-4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]propanoate
CID 18404838
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
CID 70160304
4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405023

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide (CID 18404990) is 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2C)cc1.
What is the InChIKey of 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is NCYQKLUXUAAEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O/c1-17-16-21(23(28)19-6-3-2-4-7-19)10-9-18(17)8-5-15-27-22-13-11-20(12-14-22)24(25)26/h2-4,6-7,9-14,16,27H,15H2,1H3,(H3,25,26).
What are the key properties of 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 367.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 18404990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).