2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid

C17H21N3O2 — CID 110097876

IUPAC2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cnc(CN2CCCCCC2)c1
InChIInChI=1S/C17H21N3O2/c21-17(22)15-7-3-4-8-16(15)20-12-14(18-13-20)11-19-9-5-1-2-6-10-19/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,21,22)
InChIKeyLYDFUCMBSWAJNR-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid

2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid (PubChem CID 110097876) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid
PubChem CID110097876
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cnc(CN2CCCCCC2)c1
InChIInChI=1S/C17H21N3O2/c21-17(22)15-7-3-4-8-16(15)20-12-14(18-13-20)11-19-9-5-1-2-6-10-19/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,21,22)
InChIKeyLYDFUCMBSWAJNR-UHFFFAOYSA-N
XLogP2.95
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 110097873
2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 124957453
2-[4-[[3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 110097858
2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098588
2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098584
2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid
CID 155983264
2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098582
N-[[1-[2-(morpholine-4-carbonyl)phenyl]imidazol-4-yl]methyl]acetamide
CID 110121883
2-[4-(aminomethyl)imidazol-1-yl]-N-(cyclopropylmethyl)benzamide
CID 110121898
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
2-[1-(2-fluorophenyl)imidazol-4-yl]acetic acid
CID 82472522
1-[(1-ethylimidazol-4-yl)methyl]piperidine
CID 117191782

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid (CID 110097876) is 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1cnc(CN2CCCCCC2)c1.
What is the InChIKey of 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid?
The InChIKey is LYDFUCMBSWAJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(22)15-7-3-4-8-16(15)20-12-14(18-13-20)11-19-9-5-1-2-6-10-19/h3-4,7-8,12-13H,1-2,5-6,9-11H2,(H,21,22).
What are the key properties of 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid?
2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid is sourced from PubChem (CID 110097876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).