1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H21ClN2O4 — CID 46587179

IUPAC1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H21ClN2O4/c1-23(12-14-5-6-18-19(9-14)28-8-7-27-18)21(26)15-10-20(25)24(13-15)17-4-2-3-16(22)11-17/h2-6,9,11,15H,7-8,10,12-13H2,1H3
InChIKeyKEYHXGCFKUPQML-UHFFFAOYSA-N
MW400.86 g/mol
LogP3.12
Rot. Bonds4

About 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide

1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 46587179) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID46587179
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)C1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H21ClN2O4/c1-23(12-14-5-6-18-19(9-14)28-8-7-27-18)21(26)15-10-20(25)24(13-15)17-4-2-3-16(22)11-17/h2-6,9,11,15H,7-8,10,12-13H2,1H3
InChIKeyKEYHXGCFKUPQML-UHFFFAOYSA-N
XLogP3.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(3,4-dimethoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55573840
(3R)-N-[(2-chloro-6-fluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 2559806
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30253438
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 55980123
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 30796584
N-[(2,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 43048889
1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 55908904
N-benzyl-1-(4-chlorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 17082168
methyl 4-[[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]-methylamino]methyl]benzoate
CID 42955864
N-(cyclohexylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46548801
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-5-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyrrolidine-3-carboxamide
CID 136835342

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 46587179) is 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)C1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KEYHXGCFKUPQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-23(12-14-5-6-18-19(9-14)28-8-7-27-18)21(26)15-10-20(25)24(13-15)17-4-2-3-16(22)11-17/h2-6,9,11,15H,7-8,10,12-13H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 400.86 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46587179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).