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

C21H19N5O — CID 18404810

IUPAC4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3nccn3C)cc2)cc1
InChIInChI=1S/C21H19N5O/c1-26-14-13-25-21(26)19(27)16-6-4-15(5-7-16)3-2-12-24-18-10-8-17(9-11-18)20(22)23/h4-11,13-14,24H,12H2,1H3,(H3,22,23)
InChIKeyMEEMUZNMJZSNAT-UHFFFAOYSA-N
MW357.42 g/mol
LogP2.40
Rot. Bonds5

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

4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (PubChem CID 18404810) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
PubChem CID18404810
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3nccn3C)cc2)cc1
InChIInChI=1S/C21H19N5O/c1-26-14-13-25-21(26)19(27)16-6-4-15(5-7-16)3-2-12-24-18-10-8-17(9-11-18)20(22)23/h4-11,13-14,24H,12H2,1H3,(H3,22,23)
InChIKeyMEEMUZNMJZSNAT-UHFFFAOYSA-N
XLogP2.40
TPSA96.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405023
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-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
N-[4-(1-methylimidazole-2-carbonyl)phenyl]pyridine-4-carboxamide
CID 17414915
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071
2-(4-chlorophenyl)sulfanyl-N-[4-(1-methylimidazole-2-carbonyl)phenyl]acetamide
CID 18192837
N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 31934343

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide (CID 18404810) is 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C(=O)c3nccn3C)cc2)cc1.
What is the InChIKey of 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is MEEMUZNMJZSNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c1-26-14-13-25-21(26)19(27)16-6-4-15(5-7-16)3-2-12-24-18-10-8-17(9-11-18)20(22)23/h4-11,13-14,24H,12H2,1H3,(H3,22,23).
What are the key properties of 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide?
4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 357.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 18404810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).