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

C21H25N3O4 — CID 40913025

IUPAC1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCCOc1ccc(N2C[C@H](CNC(=O)Nc3ccc(OC)cc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O4/c1-3-28-19-10-6-17(7-11-19)24-14-15(12-20(24)25)13-22-21(26)23-16-4-8-18(27-2)9-5-16/h4-11,15H,3,12-14H2,1-2H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyJISLVMUVRQECGN-HNNXBMFYSA-N
MW383.45 g/mol
LogP3.27
Rot. Bonds7

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

1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 40913025) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
PubChem CID40913025
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
SMILESCCOc1ccc(N2C[C@H](CNC(=O)Nc3ccc(OC)cc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O4/c1-3-28-19-10-6-17(7-11-19)24-14-15(12-20(24)25)13-22-21(26)23-16-4-8-18(27-2)9-5-16/h4-11,15H,3,12-14H2,1-2H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyJISLVMUVRQECGN-HNNXBMFYSA-N
XLogP3.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 16920029
1-(4-ethoxyphenyl)-3-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920193
1-(3,4-dimethoxyphenyl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920030
1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
CID 40913019
1-(4-ethoxyphenyl)-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920085
1-(4-methoxyphenyl)-3-[(5-oxo-1-phenylpyrrolidin-3-yl)methyl]urea
CID 16919921
2-(4-ethoxyphenoxy)-N-[[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 16918426
N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-(4-methoxyphenoxy)acetamide
CID 16918577
1-(1,3-benzodioxol-5-yl)-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920032
1-[[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40912872
4-ethoxy-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918523
1-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 40913100

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea (CID 40913025) is 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea is CCOc1ccc(N2C[C@H](CNC(=O)Nc3ccc(OC)cc3)CC2=O)cc1.
What is the InChIKey of 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is JISLVMUVRQECGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-28-19-10-6-17(7-11-19)24-14-15(12-20(24)25)13-22-21(26)23-16-4-8-18(27-2)9-5-16/h4-11,15H,3,12-14H2,1-2H3,(H2,22,23,26)/t15-/m0/s1.
What are the key properties of 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea?
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 383.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 40913025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).