3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one

C18H20N2O2 — CID 155557913

IUPAC3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2ccc(OCCCc3ccccc3)cc21
InChIInChI=1S/C18H20N2O2/c1-2-20-17-13-15(10-11-16(17)19-18(20)21)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,19,21)
InChIKeyGUFJYILCIQFJRD-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.36
Rot. Bonds6

About 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one

3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one (PubChem CID 155557913) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one
PubChem CID155557913
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one
SMILESCCn1c(=O)[nH]c2ccc(OCCCc3ccccc3)cc21
InChIInChI=1S/C18H20N2O2/c1-2-20-17-13-15(10-11-16(17)19-18(20)21)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,19,21)
InChIKeyGUFJYILCIQFJRD-UHFFFAOYSA-N
XLogP3.36
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one?
The IUPAC name of 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one (CID 155557913) is 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one?
The canonical SMILES for 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one is CCn1c(=O)[nH]c2ccc(OCCCc3ccccc3)cc21.
What is the InChIKey of 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one?
The InChIKey is GUFJYILCIQFJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-2-20-17-13-15(10-11-16(17)19-18(20)21)22-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3,(H,19,21).
What are the key properties of 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one?
3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one has a molecular weight of 296.37 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(3-phenylpropoxy)-1H-benzimidazol-2-one is sourced from PubChem (CID 155557913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).