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

C28H38N2O4 — CID 57304896

IUPAC2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)CC1c1ccc(OC)cc1
InChIInChI=1S/C28H38N2O4/c1-4-6-14-29(15-7-5-2)28(31)19-30-18-23(22-10-13-26-27(17-22)34-20-33-26)16-25(30)21-8-11-24(32-3)12-9-21/h8-13,17,23,25H,4-7,14-16,18-20H2,1-3H3
InChIKeyXDBXHIVNMDSACQ-UHFFFAOYSA-N
MW466.62 g/mol
LogP5.38
Rot. Bonds11

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

2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide (PubChem CID 57304896) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
PubChem CID57304896
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
SMILESCCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)CC1c1ccc(OC)cc1
InChIInChI=1S/C28H38N2O4/c1-4-6-14-29(15-7-5-2)28(31)19-30-18-23(22-10-13-26-27(17-22)34-20-33-26)16-25(30)21-8-11-24(32-3)12-9-21/h8-13,17,23,25H,4-7,14-16,18-20H2,1-3H3
InChIKeyXDBXHIVNMDSACQ-UHFFFAOYSA-N
XLogP5.38
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide
CID 150904680
2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate
CID 54265816
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide
CID 150471869
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
CID 56996279
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
N,N-dibutyl-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 174948159
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322637

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide (CID 57304896) is 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide is CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)CC1c1ccc(OC)cc1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
The InChIKey is XDBXHIVNMDSACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-4-6-14-29(15-7-5-2)28(31)19-30-18-23(22-10-13-26-27(17-22)34-20-33-26)16-25(30)21-8-11-24(32-3)12-9-21/h8-13,17,23,25H,4-7,14-16,18-20H2,1-3H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide?
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide has a molecular weight of 466.62 g/mol, XLogP of 5.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide is sourced from PubChem (CID 57304896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).