(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide

C21H26N3O2+ — CID 8597219

IUPAC(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-22(2)21(26)19(17-9-5-3-6-10-17)23-13-15-24(16-14-23)20(25)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/p+1/t19-/m0/s1
InChIKeyLNDYHWLJXJBHPB-IBGZPJMESA-O
MW352.46 g/mol
LogP0.86
Rot. Bonds4

About (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide

(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide (PubChem CID 8597219) has the molecular formula C21H26N3O2+ and a molecular weight of 352.46 g/mol. Its IUPAC name is (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide
PubChem CID8597219
Molecular FormulaC21H26N3O2+
Molecular Weight352.46 g/mol
Exact Mass352.20
IUPAC Name(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide
SMILESCN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C21H25N3O2/c1-22(2)21(26)19(17-9-5-3-6-10-17)23-13-15-24(16-14-23)20(25)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/p+1/t19-/m0/s1
InChIKeyLNDYHWLJXJBHPB-IBGZPJMESA-O
XLogP0.86
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 8693918
4-benzoyl-N,N-dimethylpiperazine-1-carboxamide
CID 1121209
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
(2S)-N,N-dimethyl-2-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621692
N-[3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]acetamide
CID 9337376
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
phenyl-[4-[(1S)-1-phenylethyl]iminopiperidin-1-yl]methanone
CID 15402478
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N-[2-[(2R)-butan-2-yl]phenyl]propanamide
CID 9223233
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 7994046
(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
CID 9041223
(2R)-2-[4-[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-N,N-dimethyl-2-phenylacetamide
CID 30740688

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide?
The IUPAC name of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide (CID 8597219) is (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide.
What is the SMILES notation for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide?
The canonical SMILES for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide is CN(C)C(=O)[C@H](c1ccccc1)[NH+]1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide?
The InChIKey is LNDYHWLJXJBHPB-IBGZPJMESA-O. The full InChI is InChI=1S/C21H25N3O2/c1-22(2)21(26)19(17-9-5-3-6-10-17)23-13-15-24(16-14-23)20(25)18-11-7-4-8-12-18/h3-12,19H,13-16H2,1-2H3/p+1/t19-/m0/s1.
What are the key properties of (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide?
(2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide has a molecular weight of 352.46 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzoylpiperazin-1-ium-1-yl)-N,N-dimethyl-2-phenylacetamide is sourced from PubChem (CID 8597219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).