1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

C21H24ClN3O3 — CID 16920051

IUPAC1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2CC(CNC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C21H24ClN3O3/c1-2-28-19-9-7-18(8-10-19)25-14-16(11-20(25)26)13-24-21(27)23-12-15-3-5-17(22)6-4-15/h3-10,16H,2,11-14H2,1H3,(H2,23,24,27)
InChIKeyJGKIAYHXGDEEQI-UHFFFAOYSA-N
MW401.89 g/mol
LogP3.59
Rot. Bonds7

About 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 16920051) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID16920051
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2CC(CNC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C21H24ClN3O3/c1-2-28-19-9-7-18(8-10-19)25-14-16(11-20(25)26)13-24-21(27)23-12-15-3-5-17(22)6-4-15/h3-10,16H,2,11-14H2,1H3,(H2,23,24,27)
InChIKeyJGKIAYHXGDEEQI-UHFFFAOYSA-N
XLogP3.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913063
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913085
1-[(4-chlorophenyl)methyl]-3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564309
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
2,4-dichloro-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918546
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523
1-cyclohexyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40912999
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025
1-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-phenoxyethyl)urea
CID 16920175
1-(4-ethoxyphenyl)-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920193
1-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 16920029
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 16920051) is 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is CCOc1ccc(N2CC(CNC(=O)NCc3ccc(Cl)cc3)CC2=O)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is JGKIAYHXGDEEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3/c1-2-28-19-9-7-18(8-10-19)25-14-16(11-20(25)26)13-24-21(27)23-12-15-3-5-17(22)6-4-15/h3-10,16H,2,11-14H2,1H3,(H2,23,24,27).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 401.89 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 16920051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).