1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid

C17H22N2O5 — CID 2843619

IUPAC1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
SMILESCc1cccc(C)c1OCCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O.C2H2O4/c1-13-6-5-7-14(2)15(13)18-11-4-3-9-17-10-8-16-12-17;3-1(4)2(5)6/h5-8,10,12H,3-4,9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHADNMAFCXBIXRG-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.51
Rot. Bonds6

About 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid

1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid (PubChem CID 2843619) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid.

Molecular Properties

Compound Name1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
PubChem CID2843619
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
SMILESCc1cccc(C)c1OCCCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C15H20N2O.C2H2O4/c1-13-6-5-7-14(2)15(13)18-11-4-3-9-17-10-8-16-12-17;3-1(4)2(5)6/h5-8,10,12H,3-4,9,11H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHADNMAFCXBIXRG-UHFFFAOYSA-N
XLogP2.51
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2,4,6-trimethylphenoxy)pentyl]imidazole
CID 2850907
1-[4-(2,4,6-trimethylphenoxy)butyl]imidazole;hydrochloride
CID 2851015
4-(2-imidazol-1-ylethoxy)-3,5-dimethylbenzoic acid
CID 28932799
1-[4-(3-methylphenoxy)butyl]imidazole
CID 2841395
3-imidazol-1-yl-N-[(2-methylphenyl)methyl]propan-1-amine;oxalic acid
CID 17052939
oxalic acid;1-[4-(2-prop-2-enylphenoxy)butyl]imidazole
CID 2923042
1-[3-[2,6-di(propan-2-yl)phenoxy]propyl]imidazole
CID 2852343
6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
CID 14327319
1-[6-(3-methoxyphenoxy)hexyl]imidazole
CID 3758429
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 67910793
(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 131715267

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid?
The IUPAC name of 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid (CID 2843619) is 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid.
What is the SMILES notation for 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid?
The canonical SMILES for 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid is Cc1cccc(C)c1OCCCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid?
The InChIKey is HADNMAFCXBIXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.C2H2O4/c1-13-6-5-7-14(2)15(13)18-11-4-3-9-17-10-8-16-12-17;3-1(4)2(5)6/h5-8,10,12H,3-4,9,11H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid?
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid has a molecular weight of 334.37 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid is sourced from PubChem (CID 2843619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).