2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide

C25H32N2O4 — CID 75399831

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide
SMILESCC1CN(CCOc2ccc(CCNC(=O)Cc3ccc4c(c3)OCO4)cc2)CC1C
InChIInChI=1S/C25H32N2O4/c1-18-15-27(16-19(18)2)11-12-29-22-6-3-20(4-7-22)9-10-26-25(28)14-21-5-8-23-24(13-21)31-17-30-23/h3-8,13,18-19H,9-12,14-17H2,1-2H3,(H,26,28)
InChIKeyQRIHZMYOWSLACY-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.28
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide (PubChem CID 75399831) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide
PubChem CID75399831
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide
SMILESCC1CN(CCOc2ccc(CCNC(=O)Cc3ccc4c(c3)OCO4)cc2)CC1C
InChIInChI=1S/C25H32N2O4/c1-18-15-27(16-19(18)2)11-12-29-22-6-3-20(4-7-22)9-10-26-25(28)14-21-5-8-23-24(13-21)31-17-30-23/h3-8,13,18-19H,9-12,14-17H2,1-2H3,(H,26,28)
InChIKeyQRIHZMYOWSLACY-UHFFFAOYSA-N
XLogP3.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide with MolForge

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 110767410
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]acetamide
CID 26710403
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
N-[2-(4-tert-butylphenoxy)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24548378
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
2-(4-acetylphenoxy)-N-[2-(1,3-benzodioxol-5-yloxy)ethyl]acetamide
CID 55747511
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 110627843

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide (CID 75399831) is 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide is CC1CN(CCOc2ccc(CCNC(=O)Cc3ccc4c(c3)OCO4)cc2)CC1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide?
The InChIKey is QRIHZMYOWSLACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18-15-27(16-19(18)2)11-12-29-22-6-3-20(4-7-22)9-10-26-25(28)14-21-5-8-23-24(13-21)31-17-30-23/h3-8,13,18-19H,9-12,14-17H2,1-2H3,(H,26,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide has a molecular weight of 424.54 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 75399831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).