1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide

C20H32IN5O — CID 111576246

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC1CCCCCC1)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C20H31N5O.HI/c1-21-20(23-14-15-26-16-8-4-2-3-5-9-16)22-13-12-19-24-17-10-6-7-11-18(17)25-19;/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyJHDAVYGHTICJLO-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.63
Rot. Bonds7

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 111576246) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
PubChem CID111576246
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC1CCCCCC1)NCCc1nc2ccccc2[nH]1.I
InChIInChI=1S/C20H31N5O.HI/c1-21-20(23-14-15-26-16-8-4-2-3-5-9-16)22-13-12-19-24-17-10-6-7-11-18(17)25-19;/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3,(H,24,25)(H2,21,22,23);1H
InChIKeyJHDAVYGHTICJLO-UHFFFAOYSA-N
XLogP3.63
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.63
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-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
1-[3-(1H-benzimidazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958228
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408032
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
CID 111398103
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321155
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methylguanidine
CID 111577753
1-[3-(azepan-1-yl)propyl]-3-[3-(1H-benzimidazol-2-yl)propyl]-2-methylguanidine;hydroiodide
CID 111324965
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111033748
1-(2-cycloheptyloxyethyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111576372

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide (CID 111576246) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCOC1CCCCCC1)NCCc1nc2ccccc2[nH]1.I.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is JHDAVYGHTICJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-21-20(23-14-15-26-16-8-4-2-3-5-9-16)22-13-12-19-24-17-10-6-7-11-18(17)25-19;/h6-7,10-11,16H,2-5,8-9,12-15H2,1H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide?
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111576246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).