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

C12H16N2O2 — CID 117206991

IUPAC3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one
SMILESCOCCCn1c(=O)[nH]c2cc(C)ccc21
InChIInChI=1S/C12H16N2O2/c1-9-4-5-11-10(8-9)13-12(15)14(11)6-3-7-16-2/h4-5,8H,3,6-7H2,1-2H3,(H,13,15)
InChIKeyPURSLQWWPTVZFQ-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.67
Rot. Bonds4

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

3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one (PubChem CID 117206991) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one
PubChem CID117206991
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one
SMILESCOCCCn1c(=O)[nH]c2cc(C)ccc21
InChIInChI=1S/C12H16N2O2/c1-9-4-5-11-10(8-9)13-12(15)14(11)6-3-7-16-2/h4-5,8H,3,6-7H2,1-2H3,(H,13,15)
InChIKeyPURSLQWWPTVZFQ-UHFFFAOYSA-N
XLogP1.67
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.67
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-methoxypropyl)-6-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one (CID 117206991) is 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one is COCCCn1c(=O)[nH]c2cc(C)ccc21.
What is the InChIKey of 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one?
The InChIKey is PURSLQWWPTVZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-4-5-11-10(8-9)13-12(15)14(11)6-3-7-16-2/h4-5,8H,3,6-7H2,1-2H3,(H,13,15).
What are the key properties of 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one?
3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-6-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 117206991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).