3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate

C17H17N2O3- — CID 2051715

IUPAC3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C17H18N2O3/c20-16(12-17(21)22)19-10-8-18(9-11-19)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H,21,22)/p-1
InChIKeyXXIIUDNRCREFIN-UHFFFAOYSA-M
MW297.33 g/mol
LogP0.63
Rot. Bonds3

About 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate

3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate (PubChem CID 2051715) has the molecular formula C17H17N2O3- and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate.

Molecular Properties

Compound Name3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate
PubChem CID2051715
Molecular FormulaC17H17N2O3-
Molecular Weight297.33 g/mol
Exact Mass297.12
IUPAC Name3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CCN(c2cccc3ccccc23)CC1
InChIInChI=1S/C17H18N2O3/c20-16(12-17(21)22)19-10-8-18(9-11-19)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H,21,22)/p-1
InChIKeyXXIIUDNRCREFIN-UHFFFAOYSA-M
XLogP0.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-naphthalen-1-ylpiperazine-1-carbonyl)amino]benzoic acid
CID 69295483
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 20969017
4-naphthalen-1-ylpiperazine-1-carboximidamide
CID 4741231
(2R,3R)-N-ethyl-2,3-dihydroxy-4-(4-naphthalen-1-ylpiperazin-1-yl)-4-oxobutanamide
CID 143478474
2-naphthalen-1-yl-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 46562534
3-amino-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 54868649
ethyl-(4-naphthalen-1-ylpiperazin-1-yl)carbamic acid
CID 174501263
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]-3-oxopropanoate
CID 2051756
2-(ethylamino)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 60672816
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716

Frequently Asked Questions

What is the IUPAC name of 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate?
The IUPAC name of 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate (CID 2051715) is 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate.
What is the SMILES notation for 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate?
The canonical SMILES for 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate is O=C([O-])CC(=O)N1CCN(c2cccc3ccccc23)CC1.
What is the InChIKey of 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate?
The InChIKey is XXIIUDNRCREFIN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O3/c20-16(12-17(21)22)19-10-8-18(9-11-19)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2,(H,21,22)/p-1.
What are the key properties of 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate?
3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate has a molecular weight of 297.33 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-1-ylpiperazin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 2051715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).