1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea

C22H27N3O5 — CID 7544271

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1cccc(N2C[C@H](NC(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)c1
InChIInChI=1S/C22H27N3O5/c1-28-18-6-4-5-17(13-18)25-14-16(12-21(25)26)24-22(27)23-10-9-15-7-8-19(29-2)20(11-15)30-3/h4-8,11,13,16H,9-10,12,14H2,1-3H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyUQQJOJJMGHODMU-MRXNPFEDSA-N
MW413.47 g/mol
LogP2.36
Rot. Bonds8

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7544271) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7544271
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCOc1cccc(N2C[C@H](NC(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)c1
InChIInChI=1S/C22H27N3O5/c1-28-18-6-4-5-17(13-18)25-14-16(12-21(25)26)24-22(27)23-10-9-15-7-8-19(29-2)20(11-15)30-3/h4-8,11,13,16H,9-10,12,14H2,1-3H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyUQQJOJJMGHODMU-MRXNPFEDSA-N
XLogP2.36
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7547252
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 18572772
1-[2-(4-methoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564273
1-(3,4-dimethoxyphenyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564233
1-(3,3-diphenylpropyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969759
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 7215297
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807
1-(2,5-dimethoxyphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544528
1-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
CID 43970655
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7544280
2-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548070
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7544271) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is COc1cccc(N2C[C@H](NC(=O)NCCc3ccc(OC)c(OC)c3)CC2=O)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is UQQJOJJMGHODMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-28-18-6-4-5-17(13-18)25-14-16(12-21(25)26)24-22(27)23-10-9-15-7-8-19(29-2)20(11-15)30-3/h4-8,11,13,16H,9-10,12,14H2,1-3H3,(H2,23,24,27)/t16-/m1/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 413.47 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7544271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).