1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C26H33N3O7 — CID 24517051

IUPAC1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])C1c1ccc(OC)cc1
InChIInChI=1S/C26H33N3O7/c1-5-6-13-28-24(30)15-20(25(28)17-7-9-19(34-2)10-8-17)26(31)27-12-11-18-14-22(35-3)23(36-4)16-21(18)29(32)33/h7-10,14,16,20,25H,5-6,11-13,15H2,1-4H3,(H,27,31)
InChIKeyLIXSIEJRQJSNAR-UHFFFAOYSA-N
MW499.56 g/mol
LogP3.67
Rot. Bonds12

About 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 24517051) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID24517051
Molecular FormulaC26H33N3O7
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Name1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1C(=O)CC(C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])C1c1ccc(OC)cc1
InChIInChI=1S/C26H33N3O7/c1-5-6-13-28-24(30)15-20(25(28)17-7-9-19(34-2)10-8-17)26(31)27-12-11-18-14-22(35-3)23(36-4)16-21(18)29(32)33/h7-10,14,16,20,25H,5-6,11-13,15H2,1-4H3,(H,27,31)
InChIKeyLIXSIEJRQJSNAR-UHFFFAOYSA-N
XLogP3.67
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
1-butyl-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55660041
1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 42919657
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 30533551
1-butyl-N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24641086
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
1-butyl-2-(4-methoxyphenyl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 55509640
(2R,3S)-1-butyl-2-(4-methoxyphenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 35892676
1-butyl-N-ethyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134005728

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 24517051) is 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is CCCCN1C(=O)CC(C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])C1c1ccc(OC)cc1.
What is the InChIKey of 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is LIXSIEJRQJSNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-5-6-13-28-24(30)15-20(25(28)17-7-9-19(34-2)10-8-17)26(31)27-12-11-18-14-22(35-3)23(36-4)16-21(18)29(32)33/h7-10,14,16,20,25H,5-6,11-13,15H2,1-4H3,(H,27,31).
What are the key properties of 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 499.56 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24517051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).