1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C20H33IN6 — CID 111321155

IUPAC1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H32N6.HI/c1-20(2,26-13-7-4-8-14-26)15-23-19(21-3)22-12-11-18-24-16-9-5-6-10-17(16)25-18;/h5-6,9-10H,4,7-8,11-15H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyPOCVTVJUHVCRJX-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111321155) has the molecular formula C20H33IN6 and a molecular weight of 484.43 g/mol. Its IUPAC name is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111321155
Molecular FormulaC20H33IN6
Molecular Weight484.43 g/mol
Exact Mass484.18
IUPAC Name1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc2ccccc2[nH]1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C20H32N6.HI/c1-20(2,26-13-7-4-8-14-26)15-23-19(21-3)22-12-11-18-24-16-9-5-6-10-17(16)25-18;/h5-6,9-10H,4,7-8,11-15H2,1-3H3,(H,24,25)(H2,21,22,23);1H
InChIKeyPOCVTVJUHVCRJX-UHFFFAOYSA-N
XLogP3.15
TPSA68.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320358
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]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111882950
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958206
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134715
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111033748
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
CID 111576246
tert-butyl N-[3-[[N-[2-(1H-benzimidazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887055
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111346805
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342565

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111321155) is 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is C/N=C(/NCCc1nc2ccccc2[nH]1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is POCVTVJUHVCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6.HI/c1-20(2,26-13-7-4-8-14-26)15-23-19(21-3)22-12-11-18-24-16-9-5-6-10-17(16)25-18;/h5-6,9-10H,4,7-8,11-15H2,1-3H3,(H,24,25)(H2,21,22,23);1H.
What are the key properties of 1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.15, 6 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]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111321155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).