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

C22H35N5O — CID 111398103

IUPAC2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCCOC1CCCCC1
InChIInChI=1S/C22H35N5O/c1-2-23-22(25-16-9-17-28-18-10-4-3-5-11-18)24-15-8-14-21-26-19-12-6-7-13-20(19)27-21/h6-7,12-13,18H,2-5,8-11,14-17H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyJDOZIKCLUBSTQM-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.79
Rot. Bonds10

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

2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine (PubChem CID 111398103) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
PubChem CID111398103
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCCOC1CCCCC1
InChIInChI=1S/C22H35N5O/c1-2-23-22(25-16-9-17-28-18-10-4-3-5-11-18)24-15-8-14-21-26-19-12-6-7-13-20(19)27-21/h6-7,12-13,18H,2-5,8-11,14-17H2,1H3,(H,26,27)(H2,23,24,25)
InChIKeyJDOZIKCLUBSTQM-UHFFFAOYSA-N
XLogP3.79
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.79
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
CID 111239771
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111239770
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332
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
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(2-cycloheptyloxyethyl)-2-methylguanidine;hydroiodide
CID 111576246
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
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine (CID 111398103) is 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine is CCN/C(=N\CCCc1nc2ccccc2[nH]1)NCCCOC1CCCCC1.
What is the InChIKey of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine?
The InChIKey is JDOZIKCLUBSTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O/c1-2-23-22(25-16-9-17-28-18-10-4-3-5-11-18)24-15-8-14-21-26-19-12-6-7-13-20(19)27-21/h6-7,12-13,18H,2-5,8-11,14-17H2,1H3,(H,26,27)(H2,23,24,25).
What are the key properties of 2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine?
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine has a molecular weight of 385.56 g/mol, XLogP of 3.79, 10 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-cyclohexyloxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111398103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).