1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate

C9H20N2O2 — CID 174959529

IUPAC1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate
SMILESCOCCCCN1C=CN(C)C1.O
InChIInChI=1S/C9H18N2O.H2O/c1-10-6-7-11(9-10)5-3-4-8-12-2;/h6-7H,3-5,8-9H2,1-2H3;1H2
InChIKeyQDFZSYISILWLNN-UHFFFAOYSA-N
MW188.27 g/mol
LogP0.26
Rot. Bonds5

About 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate

1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate (PubChem CID 174959529) has the molecular formula C9H20N2O2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate.

Molecular Properties

Compound Name1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate
PubChem CID174959529
Molecular FormulaC9H20N2O2
Molecular Weight188.27 g/mol
Exact Mass188.15
IUPAC Name1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate
SMILESCOCCCCN1C=CN(C)C1.O
InChIInChI=1S/C9H18N2O.H2O/c1-10-6-7-11(9-10)5-3-4-8-12-2;/h6-7H,3-5,8-9H2,1-2H3;1H2
InChIKeyQDFZSYISILWLNN-UHFFFAOYSA-N
XLogP0.26
TPSA47.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 50.26
H-Bond Donors ≤ 50
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 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate?
The IUPAC name of 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate (CID 174959529) is 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate.
What is the SMILES notation for 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate?
The canonical SMILES for 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate is COCCCCN1C=CN(C)C1.O.
What is the InChIKey of 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate?
The InChIKey is QDFZSYISILWLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.H2O/c1-10-6-7-11(9-10)5-3-4-8-12-2;/h6-7H,3-5,8-9H2,1-2H3;1H2.
What are the key properties of 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate?
1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate has a molecular weight of 188.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-3-methyl-2H-imidazole;hydrate is sourced from PubChem (CID 174959529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).