1-(4-methoxybutyl)-3-methylimidazol-2-one

C9H16N2O2 — CID 115773746

IUPAC1-(4-methoxybutyl)-3-methylimidazol-2-one
SMILESCOCCCCn1ccn(C)c1=O
InChIInChI=1S/C9H16N2O2/c1-10-6-7-11(9(10)12)5-3-4-8-13-2/h6-7H,3-5,8H2,1-2H3
InChIKeyASOSTDNUSJNULN-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.61
Rot. Bonds5

About 1-(4-methoxybutyl)-3-methylimidazol-2-one

1-(4-methoxybutyl)-3-methylimidazol-2-one (PubChem CID 115773746) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-methylimidazol-2-one
PubChem CID115773746
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-(4-methoxybutyl)-3-methylimidazol-2-one
SMILESCOCCCCn1ccn(C)c1=O
InChIInChI=1S/C9H16N2O2/c1-10-6-7-11(9(10)12)5-3-4-8-13-2/h6-7H,3-5,8H2,1-2H3
InChIKeyASOSTDNUSJNULN-UHFFFAOYSA-N
XLogP0.61
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-methoxybutyl)-3-methylimidazol-2-one?
The IUPAC name of 1-(4-methoxybutyl)-3-methylimidazol-2-one (CID 115773746) is 1-(4-methoxybutyl)-3-methylimidazol-2-one.
What is the SMILES notation for 1-(4-methoxybutyl)-3-methylimidazol-2-one?
The canonical SMILES for 1-(4-methoxybutyl)-3-methylimidazol-2-one is COCCCCn1ccn(C)c1=O.
What is the InChIKey of 1-(4-methoxybutyl)-3-methylimidazol-2-one?
The InChIKey is ASOSTDNUSJNULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-10-6-7-11(9(10)12)5-3-4-8-13-2/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 1-(4-methoxybutyl)-3-methylimidazol-2-one?
1-(4-methoxybutyl)-3-methylimidazol-2-one has a molecular weight of 184.24 g/mol, XLogP of 0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-methylimidazol-2-one is sourced from PubChem (CID 115773746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).