4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide

C24H21N3O — CID 70160304

IUPAC4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C)C#Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O/c1-17(27-22-15-13-21(14-16-22)24(25)26)7-8-18-9-11-20(12-10-18)23(28)19-5-3-2-4-6-19/h2-6,9-17,27H,1H3,(H3,25,26)
InChIKeyDNQMGZRSKZMSCO-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.05
Rot. Bonds5

About 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide

4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide (PubChem CID 70160304) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
PubChem CID70160304
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NC(C)C#Cc2ccc(C(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C24H21N3O/c1-17(27-22-15-13-21(14-16-22)24(25)26)7-8-18-9-11-20(12-10-18)23(28)19-5-3-2-4-6-19/h2-6,9-17,27H,1H3,(H3,25,26)
InChIKeyDNQMGZRSKZMSCO-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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'}

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Related Compounds

4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404928
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
(2S)-2-(4-benzoylanilino)propanoic acid
CID 54396122
2-(4-benzoylanilino)propanoic acid
CID 23202897
benzenecarboximidamide;sulfane
CID 172701796
benzenecarboximidamide;propanoic acid
CID 159833627
N-(4-carbamimidoylphenyl)-2,3,3-trimethylbutanamide
CID 143855441
[4-[4-(4-benzoylphenyl)buta-1,3-diynyl]phenyl]-phenylmethanone
CID 19870024
benzenecarboximidamide;hydron;chloride
CID 66824376

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide?
The IUPAC name of 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide (CID 70160304) is 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide?
The canonical SMILES for 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(C)C#Cc2ccc(C(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide?
The InChIKey is DNQMGZRSKZMSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O/c1-17(27-22-15-13-21(14-16-22)24(25)26)7-8-18-9-11-20(12-10-18)23(28)19-5-3-2-4-6-19/h2-6,9-17,27H,1H3,(H3,25,26).
What are the key properties of 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide?
4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide has a molecular weight of 367.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide is sourced from PubChem (CID 70160304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).