1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

C21H33N5O2 — CID 111785629

IUPAC1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCOCC1CCCO1
InChIInChI=1S/C21H33N5O2/c1-3-22-21(24-12-15-27-16-18-8-6-14-28-18)23-11-7-13-26-17(2)25-19-9-4-5-10-20(19)26/h4-5,9-10,18H,3,6-8,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyBQGQBUSYIKRXPE-UHFFFAOYSA-N
MW387.53 g/mol
LogP2.49
Rot. Bonds10

About 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (PubChem CID 111785629) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
PubChem CID111785629
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
SMILESCCN/C(=N\CCCn1c(C)nc2ccccc21)NCCOCC1CCCO1
InChIInChI=1S/C21H33N5O2/c1-3-22-21(24-12-15-27-16-18-8-6-14-28-18)23-11-7-13-26-17(2)25-19-9-4-5-10-20(19)26/h4-5,9-10,18H,3,6-8,11-16H2,1-2H3,(H2,22,23,24)
InChIKeyBQGQBUSYIKRXPE-UHFFFAOYSA-N
XLogP2.49
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111499613
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111352383
1-ethyl-3-(2-hydroxyethyl)-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352894
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-[2-(cyclopropylmethoxy)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111768913
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111786839
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111838749
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111353196
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
1-cyclopentyl-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 110991938
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine (CID 111785629) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
The InChIKey is BQGQBUSYIKRXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-3-22-21(24-12-15-27-16-18-8-6-14-28-18)23-11-7-13-26-17(2)25-19-9-4-5-10-20(19)26/h4-5,9-10,18H,3,6-8,11-16H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine?
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine has a molecular weight of 387.53 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine is sourced from PubChem (CID 111785629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).