2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide

C22H34N2O3 — CID 142120366

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)CC1C
InChIInChI=1S/C22H34N2O3/c1-4-6-10-23(11-7-5-2)22(25)15-24-14-19(12-17(24)3)18-8-9-20-21(13-18)27-16-26-20/h8-9,13,17,19H,4-7,10-12,14-16H2,1-3H3
InChIKeyGQFVNHDDXPQPQR-UHFFFAOYSA-N
MW374.53 g/mol
LogP4.02
Rot. Bonds9

About 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide

2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide (PubChem CID 142120366) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
PubChem CID142120366
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)CC1C
InChIInChI=1S/C22H34N2O3/c1-4-6-10-23(11-7-5-2)22(25)15-24-14-19(12-17(24)3)18-8-9-20-21(13-18)27-16-26-20/h8-9,13,17,19H,4-7,10-12,14-16H2,1-3H3
InChIKeyGQFVNHDDXPQPQR-UHFFFAOYSA-N
XLogP4.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
2-[(2R,4S)-4-(1,3-benzodioxol-5-yl)-2-(2-pyrazol-1-ylethyl)pyrrolidin-1-yl]-N-butyl-N-(3-hydroxypropyl)acetamide
CID 142121958
2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(4-methyl-3,4-dihydropyridin-6-yl)ethyl]pyrrolidin-1-yl]-N-butyl-N-[3-(dimethylamino)propyl]acetamide
CID 142121120
(2S,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
CID 10289348
2-[(2R,5S)-5-(1,3-benzodioxol-5-yl)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl]-N,N-dibutylacetamide
CID 142122150
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 11071347
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 102023889
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
2-[(4S)-4-(1,3-benzodioxol-5-yl)-2-[2-(1,3-dioxolan-2-yl)ethyl]-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120233
4-(1,3-benzodioxol-5-yl)-2-(4-tert-butylphenyl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 22323014
[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(2-fluorophenyl)pyrrolidin-3-yl] hydrogen carbonate
CID 70103387

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide (CID 142120366) is 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide is CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)CC1C.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
The InChIKey is GQFVNHDDXPQPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-4-6-10-23(11-7-5-2)22(25)15-24-14-19(12-17(24)3)18-8-9-20-21(13-18)27-16-26-20/h8-9,13,17,19H,4-7,10-12,14-16H2,1-3H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide?
2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide has a molecular weight of 374.53 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide is sourced from PubChem (CID 142120366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).