2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine

C20H33N5O — CID 111239771

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/CCCc1nc2ccccc2[nH]1)NCC
InChIInChI=1S/C20H33N5O/c1-3-5-15-26-16-9-14-23-20(21-4-2)22-13-8-12-19-24-17-10-6-7-11-18(17)25-19/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyYVKIGIBRMOHIGR-UHFFFAOYSA-N
MW359.52 g/mol
LogP3.26
Rot. Bonds12

About 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine (PubChem CID 111239771) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
PubChem CID111239771
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
SMILESCCCCOCCCN/C(=N/CCCc1nc2ccccc2[nH]1)NCC
InChIInChI=1S/C20H33N5O/c1-3-5-15-26-16-9-14-23-20(21-4-2)22-13-8-12-19-24-17-10-6-7-11-18(17)25-19/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H,24,25)(H2,21,22,23)
InChIKeyYVKIGIBRMOHIGR-UHFFFAOYSA-N
XLogP3.26
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239770
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
CID 111398103
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111222604
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945606
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-[3-(1H-benzimidazol-2-yl)propyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110965957
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005717
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646401
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111701156

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine (CID 111239771) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine is CCCCOCCCN/C(=N/CCCc1nc2ccccc2[nH]1)NCC.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine?
The InChIKey is YVKIGIBRMOHIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-3-5-15-26-16-9-14-23-20(21-4-2)22-13-8-12-19-24-17-10-6-7-11-18(17)25-19/h6-7,10-11H,3-5,8-9,12-16H2,1-2H3,(H,24,25)(H2,21,22,23).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine has a molecular weight of 359.52 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111239771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).