1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one

C14H18N2O3 — CID 62906981

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one
SMILESCCNC1CCN(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H18N2O3/c1-2-15-11-5-6-16(14(11)17)8-10-3-4-12-13(7-10)19-9-18-12/h3-4,7,11,15H,2,5-6,8-9H2,1H3
InChIKeyYKOWQVQQZRKQGH-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.13
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one (PubChem CID 62906981) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one
PubChem CID62906981
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one
SMILESCCNC1CCN(Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C14H18N2O3/c1-2-15-11-5-6-16(14(11)17)8-10-3-4-12-13(7-10)19-9-18-12/h3-4,7,11,15H,2,5-6,8-9H2,1H3
InChIKeyYKOWQVQQZRKQGH-UHFFFAOYSA-N
XLogP1.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
(3R)-3-(1,3-benzodioxol-4-ylmethylamino)-1-benzylpyrrolidin-2-one
CID 95590642
(5R)-1,4-bis(1,3-benzodioxol-5-ylmethyl)-5-methylpiperazine-2,3-dione
CID 2053491
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
1-(1,3-benzodioxol-5-ylmethyl)-1,3-diazinan-2-one;hydrobromide
CID 141132278
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
4-(1,3-benzodioxol-5-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5233992
1,7,13-tris(3-aminopropyl)-4,10,16-tris(1,3-benzodioxol-5-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745802
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one (CID 62906981) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one is CCNC1CCN(Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one?
The InChIKey is YKOWQVQQZRKQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-15-11-5-6-16(14(11)17)8-10-3-4-12-13(7-10)19-9-18-12/h3-4,7,11,15H,2,5-6,8-9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one has a molecular weight of 262.31 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one is sourced from PubChem (CID 62906981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).