1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C20H32IN5O — CID 111838788

IUPAC1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C20H31N5O.HI/c1-3-21-20(23-14-16-8-6-11-19(16)26)22-12-7-13-25-15(2)24-17-9-4-5-10-18(17)25;/h4-5,9-10,16,19,26H,3,6-8,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyRWPYAMNNQGNWMI-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.07
Rot. Bonds7

About 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111838788) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111838788
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCC1O)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C20H31N5O.HI/c1-3-21-20(23-14-16-8-6-11-19(16)26)22-12-7-13-25-15(2)24-17-9-4-5-10-18(17)25;/h4-5,9-10,16,19,26H,3,6-8,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyRWPYAMNNQGNWMI-UHFFFAOYSA-N
XLogP3.07
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
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

2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352386
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111353243
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111352621
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111352358
N-cyclohexyl-2-[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]acetamide
CID 111352652
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352165
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111351997
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 109416929
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-cyclopentyl-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 110991938

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111838788) is 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCC1O)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is RWPYAMNNQGNWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-3-21-20(23-14-16-8-6-11-19(16)26)22-12-7-13-25-15(2)24-17-9-4-5-10-18(17)25;/h4-5,9-10,16,19,26H,3,6-8,11-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111838788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).