3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid

C17H23N3O3 — CID 122034998

IUPAC3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
SMILESCn1ccnc1C(NCc1cccc(C(=O)O)c1)C(C)(C)CO
InChIInChI=1S/C17H23N3O3/c1-17(2,11-21)14(15-18-7-8-20(15)3)19-10-12-5-4-6-13(9-12)16(22)23/h4-9,14,19,21H,10-11H2,1-3H3,(H,22,23)
InChIKeyZQKCXTPGKVWBQF-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.97
Rot. Bonds7

About 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid

3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid (PubChem CID 122034998) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
PubChem CID122034998
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid
SMILESCn1ccnc1C(NCc1cccc(C(=O)O)c1)C(C)(C)CO
InChIInChI=1S/C17H23N3O3/c1-17(2,11-21)14(15-18-7-8-20(15)3)19-10-12-5-4-6-13(9-12)16(22)23/h4-9,14,19,21H,10-11H2,1-3H3,(H,22,23)
InChIKeyZQKCXTPGKVWBQF-UHFFFAOYSA-N
XLogP1.97
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 136558257
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CID 106350971
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 103258914
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
3-[(pyrazolo[1,5-a]pyrazin-4-ylamino)methyl]benzoic acid
CID 104729385
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
3-[(1-methylimidazole-2-carbonyl)amino]benzoic acid
CID 110467287
3-[[(2-methyl-2-phenylpentan-3-yl)amino]methyl]benzoic acid
CID 122031619
3-fluoro-4-[1-(1-methylimidazol-2-yl)ethoxy]benzoic acid
CID 117096768
(1S)-1-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-(1-methylimidazol-2-yl)methanamine
CID 92854425
3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]benzoic acid
CID 60894251

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid (CID 122034998) is 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid is Cn1ccnc1C(NCc1cccc(C(=O)O)c1)C(C)(C)CO.
What is the InChIKey of 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
The InChIKey is ZQKCXTPGKVWBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,11-21)14(15-18-7-8-20(15)3)19-10-12-5-4-6-13(9-12)16(22)23/h4-9,14,19,21H,10-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid?
3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid has a molecular weight of 317.39 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-hydroxy-2,2-dimethyl-1-(1-methylimidazol-2-yl)propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122034998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).