2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine

C19H23N5 — CID 111064164

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H23N5/c1-13-10-14(2)12-15(11-13)22-19(20)21-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyMVGYHWYXYHVUIT-UHFFFAOYSA-N
MW321.43 g/mol
LogP3.54
Rot. Bonds5

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111064164) 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-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111064164
Molecular FormulaC19H23N5
Molecular Weight321.43 g/mol
Exact Mass321.20
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCCc2nc3ccccc3[nH]2)c1
InChIInChI=1S/C19H23N5/c1-13-10-14(2)12-15(11-13)22-19(20)21-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyMVGYHWYXYHVUIT-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-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,4-dimethylphenyl)guanidine
CID 111064170
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3-methylphenyl)guanidine
CID 111033665
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-[11-(3,5-dimethylphenyl)undecyl]-1H-benzimidazole
CID 3094288
1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111042590
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111818088
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068931
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine (CID 111064164) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CCCc2nc3ccccc3[nH]2)c1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is MVGYHWYXYHVUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5/c1-13-10-14(2)12-15(11-13)22-19(20)21-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,23,24)(H3,20,21,22).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-dimethylphenyl)guanidine?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3,5-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-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111064164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).