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

C20H28IN5S — CID 111674359

IUPAC1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C20H27N5S.HI/c1-4-21-20(22-13-15(2)12-16-8-7-11-26-16)23-14-19-24-17-9-5-6-10-18(17)25(19)3;/h5-11,15H,4,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyPJSIMMSPXQMWJF-UHFFFAOYSA-N
MW497.45 g/mol
LogP4.19
Rot. Bonds7

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

1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111674359) has the molecular formula C20H28IN5S and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID111674359
Molecular FormulaC20H28IN5S
Molecular Weight497.45 g/mol
Exact Mass497.11
IUPAC Name1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(C)Cc1cccs1.I
InChIInChI=1S/C20H27N5S.HI/c1-4-21-20(22-13-15(2)12-16-8-7-11-26-16)23-14-19-24-17-9-5-6-10-18(17)25(19)3;/h5-11,15H,4,12-14H2,1-3H3,(H2,21,22,23);1H
InChIKeyPJSIMMSPXQMWJF-UHFFFAOYSA-N
XLogP4.19
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.19
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-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111673441
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111715729
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326324
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674225
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111674190
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015759
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111681970
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111629253
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111181296
1-ethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111673857

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111674359) is 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1nc2ccccc2n1C)NCC(C)Cc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is PJSIMMSPXQMWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S.HI/c1-4-21-20(22-13-15(2)12-16-8-7-11-26-16)23-14-19-24-17-9-5-6-10-18(17)25(19)3;/h5-11,15H,4,12-14H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 497.45 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111674359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).