2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine

C16H25N5O — CID 111032840

IUPAC2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CCCn1cnc2ccccc21
InChIInChI=1S/C16H25N5O/c1-2-22-12-6-10-19-16(17)18-9-5-11-21-13-20-14-7-3-4-8-15(14)21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H3,17,18,19)
InChIKeyTZYVLYHCCBBBEA-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.76
Rot. Bonds9

About 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine

2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine (PubChem CID 111032840) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
PubChem CID111032840
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CCCn1cnc2ccccc21
InChIInChI=1S/C16H25N5O/c1-2-22-12-6-10-19-16(17)18-9-5-11-21-13-20-14-7-3-4-8-15(14)21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H3,17,18,19)
InChIKeyTZYVLYHCCBBBEA-UHFFFAOYSA-N
XLogP1.76
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.76
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

2-[3-(benzimidazol-1-yl)propyl]-1-prop-2-enylguanidine
CID 136700074
2-[3-(benzimidazol-1-yl)propyl]-1-tert-butylguanidine
CID 111032826
2-[3-(benzimidazol-1-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032850
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111026934
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945173
2-(3-ethoxypropyl)-1-(2-phenylethyl)guanidine
CID 111022885
3-(benzimidazol-1-yl)propyl N'-ethylcarbamimidothioate
CID 134202281
2-[3-(benzimidazol-1-yl)propyl]-1-cyclopropyl-1-methylguanidine
CID 110029560
2-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine
CID 111032862
2-(2,2-diphenylethyl)-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111031127
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111071289

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine?
The IUPAC name of 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine (CID 111032840) is 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine?
The canonical SMILES for 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine is CCOCCCN/C(N)=N/CCCn1cnc2ccccc21.
What is the InChIKey of 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine?
The InChIKey is TZYVLYHCCBBBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-2-22-12-6-10-19-16(17)18-9-5-11-21-13-20-14-7-3-4-8-15(14)21/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H3,17,18,19).
What are the key properties of 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine?
2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine has a molecular weight of 303.41 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzimidazol-1-yl)propyl]-1-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111032840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).