4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide

C15H13ClN4 — CID 102668035

IUPAC4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2cnc3ccccc32)c(Cl)c1
InChIInChI=1S/C15H13ClN4/c16-12-7-10(15(17)18)5-6-11(12)8-20-9-19-13-3-1-2-4-14(13)20/h1-7,9H,8H2,(H3,17,18)
InChIKeyMDHFQDKODQPEQH-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.02
Rot. Bonds3

About 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide

4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide (PubChem CID 102668035) has the molecular formula C15H13ClN4 and a molecular weight of 284.75 g/mol. Its IUPAC name is 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide
PubChem CID102668035
Molecular FormulaC15H13ClN4
Molecular Weight284.75 g/mol
Exact Mass284.08
IUPAC Name4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2cnc3ccccc32)c(Cl)c1
InChIInChI=1S/C15H13ClN4/c16-12-7-10(15(17)18)5-6-11(12)8-20-9-19-13-3-1-2-4-14(13)20/h1-7,9H,8H2,(H3,17,18)
InChIKeyMDHFQDKODQPEQH-UHFFFAOYSA-N
XLogP3.02
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide?
The IUPAC name of 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide (CID 102668035) is 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide.
What is the SMILES notation for 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide?
The canonical SMILES for 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(Cn2cnc3ccccc32)c(Cl)c1.
What is the InChIKey of 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide?
The InChIKey is MDHFQDKODQPEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4/c16-12-7-10(15(17)18)5-6-11(12)8-20-9-19-13-3-1-2-4-14(13)20/h1-7,9H,8H2,(H3,17,18).
What are the key properties of 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide?
4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide has a molecular weight of 284.75 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide is sourced from PubChem (CID 102668035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).