1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide

C22H31N3O4 — CID 55814694

IUPAC1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCN(CCCCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C22H31N3O4/c1-16-6-10-24(11-7-16)9-3-2-8-23-22(27)17-12-21(26)25(14-17)18-4-5-19-20(13-18)29-15-28-19/h4-5,13,16-17H,2-3,6-12,14-15H2,1H3,(H,23,27)
InChIKeyPSBOOIVXVKKEFS-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.40
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55814694) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55814694
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1CCN(CCCCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1
InChIInChI=1S/C22H31N3O4/c1-16-6-10-24(11-7-16)9-3-2-8-23-22(27)17-12-21(26)25(14-17)18-4-5-19-20(13-18)29-15-28-19/h4-5,13,16-17H,2-3,6-12,14-15H2,1H3,(H,23,27)
InChIKeyPSBOOIVXVKKEFS-UHFFFAOYSA-N
XLogP2.40
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
1-(3-chloro-4-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 5072256
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(3-piperazin-1-ylpropyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119391766
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(4-phenylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 46431875
1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46596283
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 43006162
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51950379
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(4-phenylbutyl)pyrrolidine-3-carboxamide
CID 18126445
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide (CID 55814694) is 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide is CC1CCN(CCCCNC(=O)C2CC(=O)N(c3ccc4c(c3)OCO4)C2)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PSBOOIVXVKKEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16-6-10-24(11-7-16)9-3-2-8-23-22(27)17-12-21(26)25(14-17)18-4-5-19-20(13-18)29-15-28-19/h4-5,13,16-17H,2-3,6-12,14-15H2,1H3,(H,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55814694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).