1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide

C21H35IN6 — CID 111324965

IUPAC1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCCCN1CCCCCC1.I
InChIInChI=1S/C21H34N6.HI/c1-22-21(24-14-9-17-27-15-6-2-3-7-16-27)23-13-8-12-20-25-18-10-4-5-11-19(18)26-20;/h4-5,10-11H,2-3,6-9,12-17H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyLUCFDSYAZONWBZ-UHFFFAOYSA-N
MW498.46 g/mol
LogP3.54
Rot. Bonds8

About 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111324965) has the molecular formula C21H35IN6 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
PubChem CID111324965
Molecular FormulaC21H35IN6
Molecular Weight498.46 g/mol
Exact Mass498.20
IUPAC Name1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCCCN1CCCCCC1.I
InChIInChI=1S/C21H34N6.HI/c1-22-21(24-14-9-17-27-15-6-2-3-7-16-27)23-13-8-12-20-25-18-10-4-5-11-19(18)26-20;/h4-5,10-11H,2-3,6-9,12-17H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyLUCFDSYAZONWBZ-UHFFFAOYSA-N
XLogP3.54
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.54
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

1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111033748
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321155
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962939
tert-butyl N-[2-[[N-[3-(1H-benzimidazol-2-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884978
1-[3-(1H-benzimidazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine
CID 110986546
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277120

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide (CID 111324965) is 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCCCN1CCCCCC1.I.
What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is LUCFDSYAZONWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6.HI/c1-22-21(24-14-9-17-27-15-6-2-3-7-16-27)23-13-8-12-20-25-18-10-4-5-11-19(18)26-20;/h4-5,10-11H,2-3,6-9,12-17H2,1H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide?
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 498.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111324965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).