2-benzyl-6-imidazol-1-ylhexanoic acid

C16H20N2O2 — CID 70440938

IUPAC2-benzyl-6-imidazol-1-ylhexanoic acid
SMILESO=C(O)C(CCCCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c19-16(20)15(12-14-6-2-1-3-7-14)8-4-5-10-18-11-9-17-13-18/h1-3,6-7,9,11,13,15H,4-5,8,10,12H2,(H,19,20)
InChIKeyIZULSHXOEHUWHR-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.00
Rot. Bonds8

About 2-benzyl-6-imidazol-1-ylhexanoic acid

2-benzyl-6-imidazol-1-ylhexanoic acid (PubChem CID 70440938) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-benzyl-6-imidazol-1-ylhexanoic acid.

Molecular Properties

Compound Name2-benzyl-6-imidazol-1-ylhexanoic acid
PubChem CID70440938
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-benzyl-6-imidazol-1-ylhexanoic acid
SMILESO=C(O)C(CCCCn1ccnc1)Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c19-16(20)15(12-14-6-2-1-3-7-14)8-4-5-10-18-11-9-17-13-18/h1-3,6-7,9,11,13,15H,4-5,8,10,12H2,(H,19,20)
InChIKeyIZULSHXOEHUWHR-UHFFFAOYSA-N
XLogP3.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.00
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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Related Compounds

2-benzyl-3-imidazol-1-ylpropanoic acid
CID 15018131
2-(hydroxymethyl)-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870433
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-phenylpropanamide
CID 28994199
1-(8-phenyloctyl)imidazole
CID 102394184
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
methyl 2-benzyl-3-imidazol-1-ylpropanoate
CID 15018129
2-benzyldodecanoic acid
CID 14250629
2-amino-N-(2-imidazol-1-ylethyl)-3-phenylpropanamide
CID 61325742
2-chloro-8-imidazol-1-yloctanoic acid;hydrochloride
CID 12870510
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-imidazol-1-ylpropanamide
CID 102673648
1-imidazol-1-yl-5-phenylpentan-3-ol
CID 21415241

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-imidazol-1-ylhexanoic acid?
The IUPAC name of 2-benzyl-6-imidazol-1-ylhexanoic acid (CID 70440938) is 2-benzyl-6-imidazol-1-ylhexanoic acid.
What is the SMILES notation for 2-benzyl-6-imidazol-1-ylhexanoic acid?
The canonical SMILES for 2-benzyl-6-imidazol-1-ylhexanoic acid is O=C(O)C(CCCCn1ccnc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-imidazol-1-ylhexanoic acid?
The InChIKey is IZULSHXOEHUWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20)15(12-14-6-2-1-3-7-14)8-4-5-10-18-11-9-17-13-18/h1-3,6-7,9,11,13,15H,4-5,8,10,12H2,(H,19,20).
What are the key properties of 2-benzyl-6-imidazol-1-ylhexanoic acid?
2-benzyl-6-imidazol-1-ylhexanoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-imidazol-1-ylhexanoic acid is sourced from PubChem (CID 70440938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).