(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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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).