1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

C19H25N5S — CID 111892579

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCCCn1cnc2ccccc21
InChIInChI=1S/C19H25N5S/c1-3-20-19(22-13-18-15(2)9-12-25-18)21-10-6-11-24-14-23-16-7-4-5-8-17(16)24/h4-5,7-9,12,14H,3,6,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyNLJJLXSMAHGKHA-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.55
Rot. Bonds7

About 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111892579) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111892579
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCCCn1cnc2ccccc21
InChIInChI=1S/C19H25N5S/c1-3-20-19(22-13-18-15(2)9-12-25-18)21-10-6-11-24-14-23-16-7-4-5-8-17(16)24/h4-5,7-9,12,14H,3,6,10-11,13H2,1-2H3,(H2,20,21,22)
InChIKeyNLJJLXSMAHGKHA-UHFFFAOYSA-N
XLogP3.55
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.55
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'}

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Related Compounds

1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215637
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616323
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552574
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703805
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111585642
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933760
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893676
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111228891
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111352884
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111892579) is 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCCCn1cnc2ccccc21.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is NLJJLXSMAHGKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5S/c1-3-20-19(22-13-18-15(2)9-12-25-18)21-10-6-11-24-14-23-16-7-4-5-8-17(16)24/h4-5,7-9,12,14H,3,6,10-11,13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 355.51 g/mol, XLogP of 3.55, 7 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-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111892579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).