2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid

C17H21N3O3 — CID 110097873

IUPAC2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cnc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C17H21N3O3/c21-11-13-5-7-19(8-6-13)9-14-10-20(12-18-14)16-4-2-1-3-15(16)17(22)23/h1-4,10,12-13,21H,5-9,11H2,(H,22,23)
InChIKeyUSRHOQGTAWLOLQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.77
Rot. Bonds5

About 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid

2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid (PubChem CID 110097873) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid
PubChem CID110097873
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cnc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C17H21N3O3/c21-11-13-5-7-19(8-6-13)9-14-10-20(12-18-14)16-4-2-1-3-15(16)17(22)23/h1-4,10,12-13,21H,5-9,11H2,(H,22,23)
InChIKeyUSRHOQGTAWLOLQ-UHFFFAOYSA-N
XLogP1.77
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid
CID 110097876
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-[2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyrimidin-5-yl]benzoic acid
CID 110097898
6-[[4-(hydroxymethyl)piperidin-1-yl]methyl]pyridazine-3-carboxylic acid
CID 175421991
2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098588
2-[4-(aminomethyl)imidazol-1-yl]-N-(cyclopropylmethyl)benzamide
CID 110121898
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 43477735
2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098584
[1-[(5-bromo-2-pyridinyl)methyl]piperidin-4-yl]methanol
CID 115622436
2-[4-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]imidazol-1-yl]benzoic acid
CID 155983264
2-[[1-[(1-ethylpyrazol-3-yl)methyl]piperidin-4-yl]methyl]benzoic acid
CID 146135814

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid (CID 110097873) is 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1cnc(CN2CCC(CO)CC2)c1.
What is the InChIKey of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
The InChIKey is USRHOQGTAWLOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-11-13-5-7-19(8-6-13)9-14-10-20(12-18-14)16-4-2-1-3-15(16)17(22)23/h1-4,10,12-13,21H,5-9,11H2,(H,22,23).
What are the key properties of 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 315.37 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 110097873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).