1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H19ClN2O5 — CID 46589182

IUPAC1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H19ClN2O5/c1-11-5-15(17(26-2)8-14(11)21)22-20(25)12-6-19(24)23(9-12)13-3-4-16-18(7-13)28-10-27-16/h3-5,7-8,12H,6,9-10H2,1-2H3,(H,22,25)
InChIKeyZPYKEHBJZSPJLZ-UHFFFAOYSA-N
MW402.83 g/mol
LogP3.38
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide

1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46589182) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46589182
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C20H19ClN2O5/c1-11-5-15(17(26-2)8-14(11)21)22-20(25)12-6-19(24)23(9-12)13-3-4-16-18(7-13)28-10-27-16/h3-5,7-8,12H,6,9-10H2,1-2H3,(H,22,25)
InChIKeyZPYKEHBJZSPJLZ-UHFFFAOYSA-N
XLogP3.38
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46589197
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55883534
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791219
1-(1,3-benzodioxol-5-yl)-N-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791215
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 4787816
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186284
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186079
1-(1,3-benzodioxol-5-yl)-N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 46478169
(3S)-1-(3-chloro-4-methoxyphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 42581384
(3R)-N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 40605799
1-(1,3-benzodioxol-5-yl)-N-(2-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46671664

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 46589182) is 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)C1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZPYKEHBJZSPJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O5/c1-11-5-15(17(26-2)8-14(11)21)22-20(25)12-6-19(24)23(9-12)13-3-4-16-18(7-13)28-10-27-16/h3-5,7-8,12H,6,9-10H2,1-2H3,(H,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-(1,3-benzodioxol-5-yl)-N-(4-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 402.83 g/mol, XLogP of 3.38, 4 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-chloro-2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46589182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).