2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C15H24IN5O — CID 111064233

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C15H23N5O.HI/c1-11(10-21-2)18-15(16)17-9-5-8-14-19-12-6-3-4-7-13(12)20-14;/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)(H3,16,17,18);1H
InChIKeyZVZYLOPDNBPOMD-UHFFFAOYSA-N
MW417.30 g/mol
LogP2.05
Rot. Bonds7

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111064233) has the molecular formula C15H24IN5O and a molecular weight of 417.30 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111064233
Molecular FormulaC15H24IN5O
Molecular Weight417.30 g/mol
Exact Mass417.10
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C15H23N5O.HI/c1-11(10-21-2)18-15(16)17-9-5-8-14-19-12-6-3-4-7-13(12)20-14;/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)(H3,16,17,18);1H
InChIKeyZVZYLOPDNBPOMD-UHFFFAOYSA-N
XLogP2.05
TPSA88.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111033682
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
2-[3-(2,4-dichlorophenyl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111600630
2-[2-(2,6-difluorophenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111060754
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239770
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111064233) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is COCC(C)N/C(N)=N/CCCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is ZVZYLOPDNBPOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O.HI/c1-11(10-21-2)18-15(16)17-9-5-8-14-19-12-6-3-4-7-13(12)20-14;/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,19,20)(H3,16,17,18);1H.
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 417.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111064233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).