3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one

C13H18N2O2 — CID 139627865

IUPAC3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one
SMILESCCOCCCn1c(=O)[nH]c2cc(C)ccc21
InChIInChI=1S/C13H18N2O2/c1-3-17-8-4-7-15-12-6-5-10(2)9-11(12)14-13(15)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyFBSDNRWLYCLXTQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.06
Rot. Bonds5

About 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one

3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one (PubChem CID 139627865) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one
PubChem CID139627865
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one
SMILESCCOCCCn1c(=O)[nH]c2cc(C)ccc21
InChIInChI=1S/C13H18N2O2/c1-3-17-8-4-7-15-12-6-5-10(2)9-11(12)14-13(15)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16)
InChIKeyFBSDNRWLYCLXTQ-UHFFFAOYSA-N
XLogP2.06
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.06
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-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one (CID 139627865) is 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one is CCOCCCn1c(=O)[nH]c2cc(C)ccc21.
What is the InChIKey of 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one?
The InChIKey is FBSDNRWLYCLXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-17-8-4-7-15-12-6-5-10(2)9-11(12)14-13(15)16/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,16).
What are the key properties of 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one?
3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 139627865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).