2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid

C18H22N4O3 — CID 124957453

IUPAC2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
SMILESCN(C)C(=O)[C@@H]1CCN(Cc2cn(-c3ccccc3C(=O)O)cn2)C1
InChIInChI=1S/C18H22N4O3/c1-20(2)17(23)13-7-8-21(9-13)10-14-11-22(12-19-14)16-6-4-3-5-15(16)18(24)25/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyFYWXHRBALHUPMK-CYBMUJFWSA-N
MW342.40 g/mol
LogP1.48
Rot. Bonds5

About 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid

2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid (PubChem CID 124957453) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
PubChem CID124957453
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
SMILESCN(C)C(=O)[C@@H]1CCN(Cc2cn(-c3ccccc3C(=O)O)cn2)C1
InChIInChI=1S/C18H22N4O3/c1-20(2)17(23)13-7-8-21(9-13)10-14-11-22(12-19-14)16-6-4-3-5-15(16)18(24)25/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyFYWXHRBALHUPMK-CYBMUJFWSA-N
XLogP1.48
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 110097858
2-[4-(azepan-1-ylmethyl)imidazol-1-yl]benzoic acid
CID 110097876
2-[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]imidazol-1-yl]benzoic acid
CID 110097873
2-[4-[[methyl(methylsulfonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098588
2-[4-[[(1-methylpyrazole-3-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098582
2-[4-[[(1-methylpyrazole-4-carbonyl)amino]methyl]imidazol-1-yl]benzoic acid
CID 110098584
N,N-dimethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 110244182
N,N-dimethyl-1-[[4-(methylaminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 67217657
2-[4-[(dimethylamino)methyl]imidazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 110121857
2-[4-(aminomethyl)imidazol-1-yl]-N-(cyclopropylmethyl)benzamide
CID 110121898
methyl (3R)-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxylate
CID 142605385
1-[(2-amino-1,3-thiazol-5-yl)methyl]-N-methyl-N-phenylpyrrolidine-3-carboxamide;hydrochloride
CID 120905673

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid (CID 124957453) is 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid is CN(C)C(=O)[C@@H]1CCN(Cc2cn(-c3ccccc3C(=O)O)cn2)C1.
What is the InChIKey of 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
The InChIKey is FYWXHRBALHUPMK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-20(2)17(23)13-7-8-21(9-13)10-14-11-22(12-19-14)16-6-4-3-5-15(16)18(24)25/h3-6,11-13H,7-10H2,1-2H3,(H,24,25)/t13-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid?
2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]imidazol-1-yl]benzoic acid is sourced from PubChem (CID 124957453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).