1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C20H20ClN3O4 — CID 6493074

IUPAC1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C20H20ClN3O4/c1-22-20(27)13-10-19(26)24(11-13)16-6-8-17(9-7-16)28-12-18(25)23-15-4-2-14(21)3-5-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,25)
InChIKeyBOIRFGZRHOFHBL-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.46
Rot. Bonds6

About 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 6493074) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID6493074
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C20H20ClN3O4/c1-22-20(27)13-10-19(26)24(11-13)16-6-8-17(9-7-16)28-12-18(25)23-15-4-2-14(21)3-5-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,25)
InChIKeyBOIRFGZRHOFHBL-UHFFFAOYSA-N
XLogP2.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477511
1-[4-[2-(5-chloro-2-methylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 6493079
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
(3R)-1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 40977719
(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 7477557
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 7477579
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 40977684
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
(3R)-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1079900
(3R)-1-[4-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 124603409

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 6493074) is 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BOIRFGZRHOFHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-22-20(27)13-10-19(26)24(11-13)16-6-8-17(9-7-16)28-12-18(25)23-15-4-2-14(21)3-5-15/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,25).
What are the key properties of 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.85 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 6493074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).