3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate

C20H22N2O3 — CID 2051404

IUPAC3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O3/c23-18(15-19(24)25)21-11-13-22(14-12-21)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20H,11-15H2,(H,24,25)
InChIKeyHCXLYQRDCTYRHX-UHFFFAOYSA-N
MW338.41 g/mol
LogP-0.36
Rot. Bonds5

About 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate

3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate (PubChem CID 2051404) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Name3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
PubChem CID2051404
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C20H22N2O3/c23-18(15-19(24)25)21-11-13-22(14-12-21)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20H,11-15H2,(H,24,25)
InChIKeyHCXLYQRDCTYRHX-UHFFFAOYSA-N
XLogP-0.36
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-phenylethanone
CID 6988523
N-[2-(4-benzhydrylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-phenylacetamide
CID 7472809
1-(4-benzhydrylpiperazin-4-ium-1-yl)-4-phenylbutan-1-one
CID 7348933
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(2-nitrophenyl)ethanone
CID 7413150
4-oxo-4-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]butanoate
CID 2050836
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-indol-1-ylethanone
CID 7316989
(3aS,7aR)-2-[3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2456788
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 7476926
[2-oxo-2-[4-[(1S)-1-phenylethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 7145137
(4-benzhydrylpiperazin-4-ium-1-yl)-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 6962398
methyl (2S,3S)-2-[(4-benzhydrylpiperazin-4-ium-1-carbonyl)amino]-3-methylpentanoate
CID 7646734

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate?
The IUPAC name of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate (CID 2051404) is 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate.
What is the SMILES notation for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate?
The canonical SMILES for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate is O=C([O-])CC(=O)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate?
The InChIKey is HCXLYQRDCTYRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-18(15-19(24)25)21-11-13-22(14-12-21)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,20H,11-15H2,(H,24,25).
What are the key properties of 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate?
3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate has a molecular weight of 338.41 g/mol, XLogP of -0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzhydrylpiperazin-4-ium-1-yl)-3-oxopropanoate is sourced from PubChem (CID 2051404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).