2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

C22H26ClN3O5 — CID 45179002

IUPAC2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
SMILESCOCCCN1C(=O)CC(CC(=O)N(C)C(C)c2ccon2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C22H26ClN3O5/c1-15(18-9-12-31-24-18)25(2)19(27)13-22(16-7-4-5-8-17(16)23)14-20(28)26(21(22)29)10-6-11-30-3/h4-5,7-9,12,15H,6,10-11,13-14H2,1-3H3
InChIKeyIWSZJIQAFSLHLI-UHFFFAOYSA-N
MW447.92 g/mol
LogP2.97
Rot. Bonds9

About 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide

2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide (PubChem CID 45179002) has the molecular formula C22H26ClN3O5 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
PubChem CID45179002
Molecular FormulaC22H26ClN3O5
Molecular Weight447.92 g/mol
Exact Mass447.16
IUPAC Name2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
SMILESCOCCCN1C(=O)CC(CC(=O)N(C)C(C)c2ccon2)(c2ccccc2Cl)C1=O
InChIInChI=1S/C22H26ClN3O5/c1-15(18-9-12-31-24-18)25(2)19(27)13-22(16-7-4-5-8-17(16)23)14-20(28)26(21(22)29)10-6-11-30-3/h4-5,7-9,12,15H,6,10-11,13-14H2,1-3H3
InChIKeyIWSZJIQAFSLHLI-UHFFFAOYSA-N
XLogP2.97
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.92
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide (CID 45179002) is 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide is COCCCN1C(=O)CC(CC(=O)N(C)C(C)c2ccon2)(c2ccccc2Cl)C1=O.
What is the InChIKey of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide?
The InChIKey is IWSZJIQAFSLHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O5/c1-15(18-9-12-31-24-18)25(2)19(27)13-22(16-7-4-5-8-17(16)23)14-20(28)26(21(22)29)10-6-11-30-3/h4-5,7-9,12,15H,6,10-11,13-14H2,1-3H3.
What are the key properties of 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide?
2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide has a molecular weight of 447.92 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)-1-(3-methoxypropyl)-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 45179002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).