6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid

C21H29N3O4 — CID 13422045

IUPAC6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(NC(=O)CCCn2ccnc2)cc1)C(=O)O
InChIInChI=1S/C21H29N3O4/c1-21(2,20(26)27)11-3-4-15-28-18-9-7-17(8-10-18)23-19(25)6-5-13-24-14-12-22-16-24/h7-10,12,14,16H,3-6,11,13,15H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyJZGOXVTTZLMAEI-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.96
Rot. Bonds12

About 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid

6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid (PubChem CID 13422045) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid
PubChem CID13422045
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1ccc(NC(=O)CCCn2ccnc2)cc1)C(=O)O
InChIInChI=1S/C21H29N3O4/c1-21(2,20(26)27)11-3-4-15-28-18-9-7-17(8-10-18)23-19(25)6-5-13-24-14-12-22-16-24/h7-10,12,14,16H,3-6,11,13,15H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyJZGOXVTTZLMAEI-UHFFFAOYSA-N
XLogP3.96
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[3-(5-imidazol-1-ylpentoxy)phenoxy]-2,2-dimethylhexanoic acid
CID 14327319
N-(3-imidazol-1-ylpropyl)-4-(4-methylphenoxy)butanamide
CID 21367237
N-[4-(5-imidazol-1-ylpentoxy)phenyl]pyridine-3-carboxamide
CID 13219174
2-imidazol-1-yl-N-[(4-pentoxyphenyl)carbamoyl]acetamide
CID 58597348
4-imidazol-1-yl-N-[4-(2-propan-2-ylimidazol-1-yl)phenyl]butanamide
CID 46970439
4-imidazol-1-yl-N-(1H-pyrazol-4-yl)butanamide
CID 166195192
N-(3,4-dimethoxyphenyl)-5-imidazol-1-ylpentanamide
CID 11558534
1-[4-(4-chlorophenoxy)butyl]imidazole
CID 2843495
1-[4-(4-fluorophenoxy)butyl]imidazole
CID 31196577
1-[4-(6-imidazol-1-ylhexoxy)phenyl]ethanol
CID 18921919
1-[4-(3-imidazol-1-ylpropoxy)phenyl]propan-2-one
CID 115495270
1-[5-(4-fluorophenoxy)pentyl]imidazole
CID 2851826

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid (CID 13422045) is 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1ccc(NC(=O)CCCn2ccnc2)cc1)C(=O)O.
What is the InChIKey of 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid?
The InChIKey is JZGOXVTTZLMAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,20(26)27)11-3-4-15-28-18-9-7-17(8-10-18)23-19(25)6-5-13-24-14-12-22-16-24/h7-10,12,14,16H,3-6,11,13,15H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid?
6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid has a molecular weight of 387.48 g/mol, XLogP of 3.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-imidazol-1-ylbutanoylamino)phenoxy]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 13422045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).