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

C21H28IN5O — CID 111216428

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C21H27N5O.HI/c1-4-22-21(24-15-17-9-5-8-12-20(17)27-3)23-13-14-26-16(2)25-18-10-6-7-11-19(18)26;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyDNJBUHZGEPGXFK-UHFFFAOYSA-N
MW493.39 g/mol
LogP3.73
Rot. Bonds7

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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111216428) has the molecular formula C21H28IN5O and a molecular weight of 493.39 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111216428
Molecular FormulaC21H28IN5O
Molecular Weight493.39 g/mol
Exact Mass493.13
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C21H27N5O.HI/c1-4-22-21(24-15-17-9-5-8-12-20(17)27-3)23-13-14-26-16(2)25-18-10-6-7-11-19(18)26;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyDNJBUHZGEPGXFK-UHFFFAOYSA-N
XLogP3.73
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 111265367
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
2-butyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide
CID 111150183
1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015014
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215637
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352753
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111352723
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216628
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111215506
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide (CID 111216428) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DNJBUHZGEPGXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.HI/c1-4-22-21(24-15-17-9-5-8-12-20(17)27-3)23-13-14-26-16(2)25-18-10-6-7-11-19(18)26;/h5-12H,4,13-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 493.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111216428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).