1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea

C20H22ClN3O4 — CID 16920167

IUPAC1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea
SMILESCOc1cccc(OC)c1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClN3O4/c1-27-16-4-3-5-17(28-2)19(16)23-20(26)22-11-13-10-18(25)24(12-13)15-8-6-14(21)7-9-15/h3-9,13H,10-12H2,1-2H3,(H2,22,23,26)
InChIKeyOINCAJJFUWXQLC-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.53
Rot. Bonds6

About 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea

1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea (PubChem CID 16920167) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea
PubChem CID16920167
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea
SMILESCOc1cccc(OC)c1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H22ClN3O4/c1-27-16-4-3-5-17(28-2)19(16)23-20(26)22-11-13-10-18(25)24(12-13)15-8-6-14(21)7-9-15/h3-9,13H,10-12H2,1-2H3,(H2,22,23,26)
InChIKeyOINCAJJFUWXQLC-UHFFFAOYSA-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-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,4-dimethoxyphenyl)urea
CID 40913293
1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913422
1-(4-chlorophenyl)-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913146
1-(2,6-difluorophenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913409
1-(3,4-dimethoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919922
1-(3,4-dimethoxyphenyl)-3-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913389
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854
1-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40912872
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
1-(4-methoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919921
3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 16920179

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea?
The IUPAC name of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea (CID 16920167) is 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea is COc1cccc(OC)c1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea?
The InChIKey is OINCAJJFUWXQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-27-16-4-3-5-17(28-2)19(16)23-20(26)22-11-13-10-18(25)24(12-13)15-8-6-14(21)7-9-15/h3-9,13H,10-12H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea?
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-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-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2,6-dimethoxyphenyl)urea is sourced from PubChem (CID 16920167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).