1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

C22H27N3O4 — CID 16919999

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(CCNC(=O)NCC2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C22H27N3O4/c1-28-19-7-3-16(4-8-19)11-12-23-22(27)24-14-17-13-21(26)25(15-17)18-5-9-20(29-2)10-6-18/h3-10,17H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyKSZXLDGJRYNJSZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.60
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea

1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 16919999) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID16919999
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(CCNC(=O)NCC2CC(=O)N(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C22H27N3O4/c1-28-19-7-3-16(4-8-19)11-12-23-22(27)24-14-17-13-21(26)25(15-17)18-5-9-20(29-2)10-6-18/h3-10,17H,11-15H2,1-2H3,(H2,23,24,27)
InChIKeyKSZXLDGJRYNJSZ-UHFFFAOYSA-N
XLogP2.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-phenylethyl)urea
CID 40912903
1-[2-(4-methoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564273
3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 16919082
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)propanamide
CID 16918778
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 7215297
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
N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 16918345
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 16918577
2-(4-methoxyphenoxy)-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16919033
2-(4-ethoxyphenoxy)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16918426

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 16919999) is 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is COc1ccc(CCNC(=O)NCC2CC(=O)N(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is KSZXLDGJRYNJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-28-19-7-3-16(4-8-19)11-12-23-22(27)24-14-17-13-21(26)25(15-17)18-5-9-20(29-2)10-6-18/h3-10,17H,11-15H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 397.48 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 16919999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).