1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C20H35IN6 — CID 111248386

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H34N6.HI/c1-16(2)26(17(3)4)14-12-23-20(21-5)22-11-8-13-25-15-24-18-9-6-7-10-19(18)25;/h6-7,9-10,15-17H,8,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyFURXKJSMDCVTKX-UHFFFAOYSA-N
MW486.45 g/mol
LogP3.33
Rot. Bonds9

About 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111248386) has the molecular formula C20H35IN6 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111248386
Molecular FormulaC20H35IN6
Molecular Weight486.45 g/mol
Exact Mass486.20
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCCN(C(C)C)C(C)C.I
InChIInChI=1S/C20H34N6.HI/c1-16(2)26(17(3)4)14-12-23-20(21-5)22-11-8-13-25-15-24-18-9-6-7-10-19(18)25;/h6-7,9-10,15-17H,8,11-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyFURXKJSMDCVTKX-UHFFFAOYSA-N
XLogP3.33
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(benzimidazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705636
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111402875
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361421
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855980
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698605
1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176464
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851593
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111248391
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110996918
1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111901913
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531039

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111248386) is 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCn1cnc2ccccc21)NCCN(C(C)C)C(C)C.I.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FURXKJSMDCVTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6.HI/c1-16(2)26(17(3)4)14-12-23-20(21-5)22-11-8-13-25-15-24-18-9-6-7-10-19(18)25;/h6-7,9-10,15-17H,8,11-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 486.45 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111248386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).