N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide

C22H25N3O4 — CID 113189802

IUPACN-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C22H25N3O4/c1-3-24(4-2)17-6-8-18(9-7-17)25-13-15(11-21(25)26)22(27)23-16-5-10-19-20(12-16)29-14-28-19/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,27)
InChIKeyOCOWNULATOXQBQ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.25
Rot. Bonds6

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

N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 113189802) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID113189802
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC)c1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1
InChIInChI=1S/C22H25N3O4/c1-3-24(4-2)17-6-8-18(9-7-17)25-13-15(11-21(25)26)22(27)23-16-5-10-19-20(12-16)29-14-28-19/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,27)
InChIKeyOCOWNULATOXQBQ-UHFFFAOYSA-N
XLogP3.25
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(1,3-benzodioxol-5-yl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6553260
(3R)-N-(1,3-benzodioxol-5-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 2458926
1-(4-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108787236
N-(4-acetylphenyl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113189799
1-(1,3-benzodioxol-5-yl)-N-(4-ethylsulfonylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43060382
1-(1,3-benzodioxol-5-yl)-N-(4-butylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791224
(3S)-N-(1,3-benzodioxol-5-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388404
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 6484644
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
1-(1,3-benzodioxol-5-yl)-N-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108803770
(3S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8024266
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 113189802) is N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide is CCN(CC)c1ccc(N2CC(C(=O)Nc3ccc4c(c3)OCO4)CC2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OCOWNULATOXQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-24(4-2)17-6-8-18(9-7-17)25-13-15(11-21(25)26)22(27)23-16-5-10-19-20(12-16)29-14-28-19/h5-10,12,15H,3-4,11,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 113189802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).