1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H28IN5S — CID 111703805

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCn1cnc2ccccc21.I
InChIInChI=1S/C20H27N5S.HI/c1-3-21-20(23-13-16(2)17-9-12-26-14-17)22-10-6-11-25-15-24-18-7-4-5-8-19(18)25;/h4-5,7-9,12,14-16H,3,6,10-11,13H2,1-2H3,(H2,21,22,23);1H
InChIKeySNNLXJQYKLMQHC-UHFFFAOYSA-N
MW497.45 g/mol
LogP4.46
Rot. Bonds8

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

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703805) has the molecular formula C20H28IN5S and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703805
Molecular FormulaC20H28IN5S
Molecular Weight497.45 g/mol
Exact Mass497.11
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCn1cnc2ccccc21.I
InChIInChI=1S/C20H27N5S.HI/c1-3-21-20(23-13-16(2)17-9-12-26-14-17)22-10-6-11-25-15-24-18-7-4-5-8-19(18)25;/h4-5,7-9,12,14-16H,3,6,10-11,13H2,1-2H3,(H2,21,22,23);1H
InChIKeySNNLXJQYKLMQHC-UHFFFAOYSA-N
XLogP4.46
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 54.46
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

3-(benzimidazol-1-yl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62089253
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704387
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
1-ethyl-3-[4-(pyridin-2-ylamino)butyl]-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703538
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892579
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704871
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215637
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585642
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616323
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703805) is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCCn1cnc2ccccc21.I.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is SNNLXJQYKLMQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5S.HI/c1-3-21-20(23-13-16(2)17-9-12-26-14-17)22-10-6-11-25-15-24-18-7-4-5-8-19(18)25;/h4-5,7-9,12,14-16H,3,6,10-11,13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 497.45 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).