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

C20H33IN6 — CID 111353243

IUPAC1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C20H32N6.HI/c1-4-21-20(23-15-17-9-7-13-25(17)3)22-12-8-14-26-16(2)24-18-10-5-6-11-19(18)26;/h5-6,10-11,17H,4,7-9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFODWGRSXRYMLHT-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.00
Rot. Bonds7

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

1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111353243) has the molecular formula C20H33IN6 and a molecular weight of 484.43 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111353243
Molecular FormulaC20H33IN6
Molecular Weight484.43 g/mol
Exact Mass484.18
IUPAC Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1C)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C20H32N6.HI/c1-4-21-20(23-15-17-9-7-13-25(17)3)22-12-8-14-26-16(2)24-18-10-5-6-11-19(18)26;/h5-6,10-11,17H,4,7-9,12-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyFODWGRSXRYMLHT-UHFFFAOYSA-N
XLogP3.00
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.00
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

2-(cyclopropylmethyl)-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352386
1-ethyl-2-[(2-hydroxycyclopentyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111838788
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111352595
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
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111342095
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352165
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352166
N-cyclohexyl-2-[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]acetamide
CID 111352652
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198962
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111353243) is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1C)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FODWGRSXRYMLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6.HI/c1-4-21-20(23-15-17-9-7-13-25(17)3)22-12-8-14-26-16(2)24-18-10-5-6-11-19(18)26;/h5-6,10-11,17H,4,7-9,12-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111353243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).