4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide

C23H18ClN3O — CID 18405041

IUPAC4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H18ClN3O/c24-20-11-7-18(8-12-20)22(28)17-5-3-16(4-6-17)2-1-15-27-21-13-9-19(10-14-21)23(25)26/h3-14,27H,15H2,(H3,25,26)
InChIKeyMYUIWNJCJVJARN-UHFFFAOYSA-N
MW387.87 g/mol
LogP4.32
Rot. Bonds5

About 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide

4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (PubChem CID 18405041) has the molecular formula C23H18ClN3O and a molecular weight of 387.87 g/mol. Its IUPAC name is 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
PubChem CID18405041
Molecular FormulaC23H18ClN3O
Molecular Weight387.87 g/mol
Exact Mass387.11
IUPAC Name4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C23H18ClN3O/c24-20-11-7-18(8-12-20)22(28)17-5-3-16(4-6-17)2-1-15-27-21-13-9-19(10-14-21)23(25)26/h3-14,27H,15H2,(H3,25,26)
InChIKeyMYUIWNJCJVJARN-UHFFFAOYSA-N
XLogP4.32
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 54.32
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-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
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-(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
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
1-(4-carbamimidoylphenyl)-3-(4-chlorophenyl)urea
CID 2014
4-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467712
4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
CID 70160304
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
4-[3-[(4-chlorobenzoyl)amino]prop-1-ynyl]benzamide
CID 90549768

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (CID 18405041) is 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is MYUIWNJCJVJARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O/c24-20-11-7-18(8-12-20)22(28)17-5-3-16(4-6-17)2-1-15-27-21-13-9-19(10-14-21)23(25)26/h3-14,27H,15H2,(H3,25,26).
What are the key properties of 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 387.87 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 18405041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).