4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide

C23H20N4O — CID 18404972

IUPAC4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2N)cc1
InChIInChI=1S/C23H20N4O/c24-21-15-19(22(28)17-5-2-1-3-6-17)9-8-16(21)7-4-14-27-20-12-10-18(11-13-20)23(25)26/h1-3,5-6,8-13,15,27H,14,24H2,(H3,25,26)
InChIKeyBONJNYKMIMAXRY-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.25
Rot. Bonds5

About 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide

4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide (PubChem CID 18404972) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
PubChem CID18404972
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2N)cc1
InChIInChI=1S/C23H20N4O/c24-21-15-19(22(28)17-5-2-1-3-6-17)9-8-16(21)7-4-14-27-20-12-10-18(11-13-20)23(25)26/h1-3,5-6,8-13,15,27H,14,24H2,(H3,25,26)
InChIKeyBONJNYKMIMAXRY-UHFFFAOYSA-N
XLogP3.25
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404928
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
2-[[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-3-methylphenyl]-propan-2-ylcarbamoyl]amino]acetic acid
CID 18404858
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
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
4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404810
2-[[2-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylanilino]acetyl]-propanoylamino]acetic acid
CID 70160342
2-(4-benzoylanilino)acetonitrile
CID 57025219
2-[[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-fluoro-5-methylphenyl]carbamoyl-propan-2-ylamino]acetic acid
CID 70159546

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide (CID 18404972) is 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cc2N)cc1.
What is the InChIKey of 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is BONJNYKMIMAXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O/c24-21-15-19(22(28)17-5-2-1-3-6-17)9-8-16(21)7-4-14-27-20-12-10-18(11-13-20)23(25)26/h1-3,5-6,8-13,15,27H,14,24H2,(H3,25,26).
What are the key properties of 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide?
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 368.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 18404972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).