3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride

C15H17Cl3N4 — CID 47002397

IUPAC3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1cccc(Cn2cnc3ccccc32)c1
InChIInChI=1S/C15H14N4.3ClH/c16-15(17)12-5-3-4-11(8-12)9-19-10-18-13-6-1-2-7-14(13)19;;;/h1-8,10H,9H2,(H3,16,17);3*1H
InChIKeyGCTRTLCDKJYIKH-UHFFFAOYSA-N
MW359.69 g/mol
LogP3.63
Rot. Bonds3

About 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride

3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride (PubChem CID 47002397) has the molecular formula C15H17Cl3N4 and a molecular weight of 359.69 g/mol. Its IUPAC name is 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride.

Molecular Properties

Compound Name3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride
PubChem CID47002397
Molecular FormulaC15H17Cl3N4
Molecular Weight359.69 g/mol
Exact Mass358.05
IUPAC Name3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1cccc(Cn2cnc3ccccc32)c1
InChIInChI=1S/C15H14N4.3ClH/c16-15(17)12-5-3-4-11(8-12)9-19-10-18-13-6-1-2-7-14(13)19;;;/h1-8,10H,9H2,(H3,16,17);3*1H
InChIKeyGCTRTLCDKJYIKH-UHFFFAOYSA-N
XLogP3.63
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.69
LogP ≤ 53.63
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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Related Compounds

4-(benzimidazol-1-ylmethyl)benzenecarboximidamide
CID 24694539
3-(benzimidazol-1-ylmethyl)benzenecarbothioamide
CID 24703468
4-(benzimidazol-1-ylmethyl)-3-chlorobenzenecarboximidamide
CID 102668035
1-[(3-phenylphenyl)methyl]benzimidazole
CID 53320325
3-[[3-[(3-carbamimidoylphenyl)methyl]-2-oxoimidazol-1-yl]methyl]benzenecarboximidamide
CID 19689343
3-(benzimidazol-1-ylmethyl)pyridine-2-carboximidamide
CID 62894396
4-(benzimidazol-1-ylmethyl)pyridine-2-carbothioamide
CID 63881329
4-(benzimidazol-1-ylmethyl)phenol
CID 6498815
3-[[2-(3,5-difluorophenyl)imidazol-1-yl]methyl]benzenecarboximidamide
CID 82559847
3-[[1-[1-[(3-carbamimidoylphenyl)methyl]indol-3-yl]ethylideneamino]methyl]benzenecarboximidamide
CID 91348222
2-[3-(benzimidazol-1-ylmethyl)phenoxy]ethanol;ethane
CID 142063366
3-[3-(benzimidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 76908174

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride?
The IUPAC name of 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride (CID 47002397) is 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride.
What is the SMILES notation for 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride?
The canonical SMILES for 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1cccc(Cn2cnc3ccccc32)c1.
What is the InChIKey of 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride?
The InChIKey is GCTRTLCDKJYIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4.3ClH/c16-15(17)12-5-3-4-11(8-12)9-19-10-18-13-6-1-2-7-14(13)19;;;/h1-8,10H,9H2,(H3,16,17);3*1H.
What are the key properties of 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride?
3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride has a molecular weight of 359.69 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-ylmethyl)benzenecarboximidamide;trihydrochloride is sourced from PubChem (CID 47002397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).