1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea

C20H22ClN3O4 — CID 40913293

IUPAC1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c(OC)c1
InChIInChI=1S/C20H22ClN3O4/c1-27-16-7-8-17(18(10-16)28-2)23-20(26)22-11-13-9-19(25)24(12-13)15-5-3-14(21)4-6-15/h3-8,10,13H,9,11-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
InChIKeyCXUOHLAOLCOPHT-ZDUSSCGKSA-N
MW403.87 g/mol
LogP3.53
Rot. Bonds6

About 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea

1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 40913293) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
PubChem CID40913293
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c(OC)c1
InChIInChI=1S/C20H22ClN3O4/c1-27-16-7-8-17(18(10-16)28-2)23-20(26)22-11-13-9-19(25)24(12-13)15-5-3-14(21)4-6-15/h3-8,10,13H,9,11-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1
InChIKeyCXUOHLAOLCOPHT-ZDUSSCGKSA-N
XLogP3.53
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethoxyphenyl)urea
CID 7215925
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea
CID 16920167
1-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 16920004
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethoxyphenyl)urea
CID 43970491
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920030
1-(2,4-dimethoxyphenyl)-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244222
1-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40912872
1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913389
1-(4-methoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919921
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025
1-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 16920029
1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913422

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea?
The IUPAC name of 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea (CID 40913293) is 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)NC[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c(OC)c1.
What is the InChIKey of 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea?
The InChIKey is CXUOHLAOLCOPHT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-27-16-7-8-17(18(10-16)28-2)23-20(26)22-11-13-9-19(25)24(12-13)15-5-3-14(21)4-6-15/h3-8,10,13H,9,11-12H2,1-2H3,(H2,22,23,26)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea?
1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 403.87 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 40913293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).