2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine

C20H25N5O — CID 111005717

IUPAC2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)NCCOc1ccccc1
InChIInChI=1S/C20H25N5O/c1-2-21-20(23-14-15-26-16-8-4-3-5-9-16)22-13-12-19-24-17-10-6-7-11-18(17)25-19/h3-11H,2,12-15H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyUWHRWTSINAVBJG-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.74
Rot. Bonds8

About 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine

2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (PubChem CID 111005717) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.

Molecular Properties

Compound Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
PubChem CID111005717
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)NCCOc1ccccc1
InChIInChI=1S/C20H25N5O/c1-2-21-20(23-14-15-26-16-8-4-3-5-9-16)22-13-12-19-24-17-10-6-7-11-18(17)25-19/h3-11H,2,12-15H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyUWHRWTSINAVBJG-UHFFFAOYSA-N
XLogP2.74
TPSA74.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.74
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-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191967
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
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472421
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-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978308
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-cyclohexyloxypropyl)-3-ethylguanidine
CID 111398103
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111532315
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111380048
2-[3-(1H-benzimidazol-2-yl)propyl]-1-ethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978332

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The IUPAC name of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine (CID 111005717) is 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine.
What is the SMILES notation for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The canonical SMILES for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine is CCN/C(=N\CCc1nc2ccccc2[nH]1)NCCOc1ccccc1.
What is the InChIKey of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
The InChIKey is UWHRWTSINAVBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-2-21-20(23-14-15-26-16-8-4-3-5-9-16)22-13-12-19-24-17-10-6-7-11-18(17)25-19/h3-11H,2,12-15H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine?
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine has a molecular weight of 351.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenoxyethyl)guanidine is sourced from PubChem (CID 111005717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).