1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide

C22H23ClN2O4 — CID 55908904

IUPAC1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23ClN2O4/c1-2-18(14-6-7-19-20(10-14)29-9-8-28-19)24-22(27)15-11-21(26)25(13-15)17-5-3-4-16(23)12-17/h3-7,10,12,15,18H,2,8-9,11,13H2,1H3,(H,24,27)
InChIKeyAZCSJIZTRZOVGF-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.73
Rot. Bonds5

About 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide

1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55908904) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55908904
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCC(NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H23ClN2O4/c1-2-18(14-6-7-19-20(10-14)29-9-8-28-19)24-22(27)15-11-21(26)25(13-15)17-5-3-4-16(23)12-17/h3-7,10,12,15,18H,2,8-9,11,13H2,1H3,(H,24,27)
InChIKeyAZCSJIZTRZOVGF-UHFFFAOYSA-N
XLogP3.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-5-oxo-1-phenyl-N-[(1R)-1-phenylpropyl]pyrrolidine-3-carboxamide
CID 26365378
N-[(4-chlorophenyl)-cyclopropylmethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 60520059
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 42958647
1-(3-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46587179
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 55575643
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388317
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)-phenylmethyl]-5-oxopyrrolidine-3-carboxamide
CID 55369740
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4964831
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide (CID 55908904) is 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide is CCC(NC(=O)C1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AZCSJIZTRZOVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-2-18(14-6-7-19-20(10-14)29-9-8-28-19)24-22(27)15-11-21(26)25(13-15)17-5-3-4-16(23)12-17/h3-7,10,12,15,18H,2,8-9,11,13H2,1H3,(H,24,27).
What are the key properties of 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide?
1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55908904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).