6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione

C26H31NO5 — CID 10252546

IUPAC6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccc3c(c2)OCO3)(C(C)C)OC1=O
InChIInChI=1S/C26H31NO5/c1-4-14-27(20-8-6-5-7-9-20)24-21(28)16-26(18(2)3,32-25(24)29)13-12-19-10-11-22-23(15-19)31-17-30-22/h5-11,15,18,24H,4,12-14,16-17H2,1-3H3
InChIKeyHOXMLWJCEWIWSP-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.54
Rot. Bonds8

About 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione

6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione (PubChem CID 10252546) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione
PubChem CID10252546
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione
SMILESCCCN(c1ccccc1)C1C(=O)CC(CCc2ccc3c(c2)OCO3)(C(C)C)OC1=O
InChIInChI=1S/C26H31NO5/c1-4-14-27(20-8-6-5-7-9-20)24-21(28)16-26(18(2)3,32-25(24)29)13-12-19-10-11-22-23(15-19)31-17-30-22/h5-11,15,18,24H,4,12-14,16-17H2,1-3H3
InChIKeyHOXMLWJCEWIWSP-UHFFFAOYSA-N
XLogP4.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione with MolForge

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Related Compounds

N-[3-[[2,4-dioxo-6-(2-phenylethyl)-6-propan-2-yloxan-3-yl]-propylamino]phenyl]thiophene-2-sulfonamide
CID 10218381
3-(N-cyclopentylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
CID 10216727
6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-3-(N-propylanilino)oxane-2,4-dione
CID 10238232
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpiperidine-2,6-dione
CID 63156202
N-(1,3-benzodioxol-5-ylmethyl)-N-(dipropylsulfamoyl)aniline
CID 90889753
3-(1,3-benzodioxol-5-yl)-N,N-di(propan-2-yl)propan-1-amine
CID 20687152
4-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methylpyrrolidin-2-one
CID 66109327
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 2920345
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1-phenylethyl)-1,3-thiazolidin-4-one
CID 74228565
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethylsulfanyl)pyrrolidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione?
The IUPAC name of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione (CID 10252546) is 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione.
What is the SMILES notation for 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione?
The canonical SMILES for 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione is CCCN(c1ccccc1)C1C(=O)CC(CCc2ccc3c(c2)OCO3)(C(C)C)OC1=O.
What is the InChIKey of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione?
The InChIKey is HOXMLWJCEWIWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO5/c1-4-14-27(20-8-6-5-7-9-20)24-21(28)16-26(18(2)3,32-25(24)29)13-12-19-10-11-22-23(15-19)31-17-30-22/h5-11,15,18,24H,4,12-14,16-17H2,1-3H3.
What are the key properties of 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione?
6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione has a molecular weight of 437.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,3-benzodioxol-5-yl)ethyl]-6-propan-2-yl-3-(N-propylanilino)oxane-2,4-dione is sourced from PubChem (CID 10252546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).