(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid

C16H18N4O3 — CID 95206001

IUPAC(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccccc2-c2ncc[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O3/c1-19-8-9-20(10-13(19)16(22)23)15(21)12-5-3-2-4-11(12)14-17-6-7-18-14/h2-7,13H,8-10H2,1H3,(H,17,18)(H,22,23)/t13-/m0/s1
InChIKeyQZDFUEOEUBRTCR-ZDUSSCGKSA-N
MW314.34 g/mol
LogP0.92
Rot. Bonds3

About (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid

(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid (PubChem CID 95206001) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
PubChem CID95206001
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccccc2-c2ncc[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C16H18N4O3/c1-19-8-9-20(10-13(19)16(22)23)15(21)12-5-3-2-4-11(12)14-17-6-7-18-14/h2-7,13H,8-10H2,1H3,(H,17,18)(H,22,23)/t13-/m0/s1
InChIKeyQZDFUEOEUBRTCR-ZDUSSCGKSA-N
XLogP0.92
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1H-imidazol-2-yl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 133138018
[(4S,9aR)-4-cyclopropyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 155919413
[(4aS,7aR)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 133132394
[2-(1H-imidazol-2-yl)phenyl]-[3-(2-methylphenoxy)azetidin-1-yl]methanone
CID 72861795
ethyl 4-[1-[2-(1H-imidazol-2-yl)benzoyl]piperidin-3-yl]piperazine-1-carboxylate
CID 45209348
[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 129332731
(2R)-1-methyl-4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazine-2-carboxylic acid
CID 95216578
[2-(1H-imidazol-2-yl)phenyl]-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 95542984
[2-(1H-imidazol-2-yl)phenyl]-[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 56867799
bis[2-(1H-imidazol-2-yl)phenyl]methanone
CID 57133504
3-[5-[2-(1H-imidazol-2-yl)benzoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56906356
[(3aR,5R,6R,7aS)-5-methoxy-6-(pyridin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 172665470

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid?
The IUPAC name of (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid (CID 95206001) is (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid is CN1CCN(C(=O)c2ccccc2-c2ncc[nH]2)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid?
The InChIKey is QZDFUEOEUBRTCR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-19-8-9-20(10-13(19)16(22)23)15(21)12-5-3-2-4-11(12)14-17-6-7-18-14/h2-7,13H,8-10H2,1H3,(H,17,18)(H,22,23)/t13-/m0/s1.
What are the key properties of (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid?
(2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(1H-imidazol-2-yl)benzoyl]-1-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 95206001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).