2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine

C17H19N5 — CID 111033665

IUPAC2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H19N5/c1-12-5-4-6-13(11-12)20-17(18)19-10-9-16-21-14-7-2-3-8-15(14)22-16/h2-8,11H,9-10H2,1H3,(H,21,22)(H3,18,19,20)
InChIKeyXSIKAOBXAORHGL-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.84
Rot. Bonds4

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine (PubChem CID 111033665) has the molecular formula C17H19N5 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
PubChem CID111033665
Molecular FormulaC17H19N5
Molecular Weight293.37 g/mol
Exact Mass293.16
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C17H19N5/c1-12-5-4-6-13(11-12)20-17(18)19-10-9-16-21-14-7-2-3-8-15(14)22-16/h2-8,11H,9-10H2,1H3,(H,21,22)(H3,18,19,20)
InChIKeyXSIKAOBXAORHGL-UHFFFAOYSA-N
XLogP2.84
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111064164
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
CID 111064170
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
CID 111033686
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
1-[[2-(1H-benzimidazol-2-yl)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 3061161
2-[2-(6-methyl-1H-indol-3-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111092490
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
N'-[2-(1H-benzimidazol-2-yl)ethyl]-2-sulfanylethanimidamide;dihydrochloride
CID 131875532
2-[2-(3-methylphenoxy)ethyl]-1H-benzimidazole
CID 43236517
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-cyclopropyl-1-methylguanidine
CID 110029580
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
CID 111026897

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine (CID 111033665) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine?
The InChIKey is XSIKAOBXAORHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5/c1-12-5-4-6-13(11-12)20-17(18)19-10-9-16-21-14-7-2-3-8-15(14)22-16/h2-8,11H,9-10H2,1H3,(H,21,22)(H3,18,19,20).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine?
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine has a molecular weight of 293.37 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111033665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).