4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide

C22H18N4O — CID 18404928

IUPAC4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cn2)cc1
InChIInChI=1S/C22H18N4O/c23-22(24)17-8-11-20(12-9-17)25-14-4-7-19-13-10-18(15-26-19)21(27)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,25H,14H2,(H3,23,24)
InChIKeyRFTULPWNRCXKNF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.06
Rot. Bonds5

About 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide

4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide (PubChem CID 18404928) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
PubChem CID18404928
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cn2)cc1
InChIInChI=1S/C22H18N4O/c23-22(24)17-8-11-20(12-9-17)25-14-4-7-19-13-10-18(15-26-19)21(27)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,25H,14H2,(H3,23,24)
InChIKeyRFTULPWNRCXKNF-UHFFFAOYSA-N
XLogP3.06
TPSA91.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
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
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
CID 70160304
2-(4-benzoylanilino)acetonitrile
CID 57025219
benzenecarboximidamide;propanoic acid
CID 159833627
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
3-amino-N-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2,5-dimethylphenyl]-N-propan-2-ylpropanamide
CID 18404957
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide (CID 18404928) is 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccccc3)cn2)cc1.
What is the InChIKey of 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is RFTULPWNRCXKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c23-22(24)17-8-11-20(12-9-17)25-14-4-7-19-13-10-18(15-26-19)21(27)16-5-2-1-3-6-16/h1-3,5-6,8-13,15,25H,14H2,(H3,23,24).
What are the key properties of 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide?
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 354.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 18404928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).