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

C22H27ClN4O4 — CID 45185895

IUPAC2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
SMILESCC(c1ccon1)N(C)C(=O)CC1(c2ccccc2Cl)CC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C22H27ClN4O4/c1-15(18-9-12-31-24-18)26(4)19(28)13-22(16-7-5-6-8-17(16)23)14-20(29)27(21(22)30)11-10-25(2)3/h5-9,12,15H,10-11,13-14H2,1-4H3
InChIKeyWDTNGWKZSMBWCB-UHFFFAOYSA-N
MW446.94 g/mol
LogP2.50
Rot. Bonds8

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

2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide (PubChem CID 45185895) has the molecular formula C22H27ClN4O4 and a molecular weight of 446.94 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
PubChem CID45185895
Molecular FormulaC22H27ClN4O4
Molecular Weight446.94 g/mol
Exact Mass446.17
IUPAC Name2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide
SMILESCC(c1ccon1)N(C)C(=O)CC1(c2ccccc2Cl)CC(=O)N(CCN(C)C)C1=O
InChIInChI=1S/C22H27ClN4O4/c1-15(18-9-12-31-24-18)26(4)19(28)13-22(16-7-5-6-8-17(16)23)14-20(29)27(21(22)30)11-10-25(2)3/h5-9,12,15H,10-11,13-14H2,1-4H3
InChIKeyWDTNGWKZSMBWCB-UHFFFAOYSA-N
XLogP2.50
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide (CID 45185895) is 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide is CC(c1ccon1)N(C)C(=O)CC1(c2ccccc2Cl)CC(=O)N(CCN(C)C)C1=O.
What is the InChIKey of 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide?
The InChIKey is WDTNGWKZSMBWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4/c1-15(18-9-12-31-24-18)26(4)19(28)13-22(16-7-5-6-8-17(16)23)14-20(29)27(21(22)30)11-10-25(2)3/h5-9,12,15H,10-11,13-14H2,1-4H3.
What are the key properties of 2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide?
2-[3-(2-chlorophenyl)-1-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide has a molecular weight of 446.94 g/mol, XLogP of 2.50, 8 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-[2-(dimethylamino)ethyl]-2,5-dioxopyrrolidin-3-yl]-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 45185895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).