2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine

C19H23N5 — CID 111064170

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCc2nc3ccccc3[nH]2)cc1C
InChIInChI=1S/C19H23N5/c1-13-9-10-15(12-14(13)2)22-19(20)21-11-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyOYQGRCNTFYQXLB-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.54
Rot. Bonds5

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111064170) has the molecular formula C19H23N5 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111064170
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCc2nc3ccccc3[nH]2)cc1C
InChIInChI=1S/C19H23N5/c1-13-9-10-15(12-14(13)2)22-19(20)21-11-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyOYQGRCNTFYQXLB-UHFFFAOYSA-N
XLogP3.54
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
CID 111064164
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111033665
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111064233
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-tert-butylguanidine;hydroiodide
CID 111033686
2-[3-(3,4-dimethylphenyl)propyl]-1H-benzimidazole;hydrochloride
CID 163355751
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111034361
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605
1-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097864
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-(3,4-dimethylphenyl)-2-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111034360
1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-benzimidazol-1-yl)ethyl]guanidine
CID 111824835

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine (CID 111064170) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCCc2nc3ccccc3[nH]2)cc1C.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is OYQGRCNTFYQXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-13-9-10-15(12-14(13)2)22-19(20)21-11-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,23,24)(H3,20,21,22).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 321.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111064170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).