4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide

C20H17N5O — CID 18405023

IUPAC4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ncc[nH]3)cc2)cc1
InChIInChI=1S/C20H17N5O/c21-19(22)16-7-9-17(10-8-16)23-11-1-2-14-3-5-15(6-4-14)18(26)20-24-12-13-25-20/h3-10,12-13,23H,11H2,(H3,21,22)(H,24,25)
InChIKeyWSAWYHCEOYHWAC-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.39
Rot. Bonds5

About 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide

4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (PubChem CID 18405023) has the molecular formula C20H17N5O and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
PubChem CID18405023
Molecular FormulaC20H17N5O
Molecular Weight343.39 g/mol
Exact Mass343.14
IUPAC Name4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ncc[nH]3)cc2)cc1
InChIInChI=1S/C20H17N5O/c21-19(22)16-7-9-17(10-8-16)23-11-1-2-14-3-5-15(6-4-14)18(26)20-24-12-13-25-20/h3-10,12-13,23H,11H2,(H3,21,22)(H,24,25)
InChIKeyWSAWYHCEOYHWAC-UHFFFAOYSA-N
XLogP2.39
TPSA107.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.39
H-Bond Donors ≤ 54
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-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404810
4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
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
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
4-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467712
4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
CID 70160304
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (CID 18405023) is 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3ncc[nH]3)cc2)cc1.
What is the InChIKey of 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is WSAWYHCEOYHWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O/c21-19(22)16-7-9-17(10-8-16)23-11-1-2-14-3-5-15(6-4-14)18(26)20-24-12-13-25-20/h3-10,12-13,23H,11H2,(H3,21,22)(H,24,25).
What are the key properties of 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 343.39 g/mol, XLogP of 2.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 18405023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).