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

C21H25N3O3 — CID 40913063

IUPAC1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2C[C@H](CNC(=O)NCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O3/c1-2-27-19-10-8-18(9-11-19)24-15-17(12-20(24)25)14-23-21(26)22-13-16-6-4-3-5-7-16/h3-11,17H,2,12-15H2,1H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyOTUGYMYHDCNZMH-KRWDZBQOSA-N
MW367.45 g/mol
LogP2.94
Rot. Bonds7

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

1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (PubChem CID 40913063) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
PubChem CID40913063
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
SMILESCCOc1ccc(N2C[C@H](CNC(=O)NCc3ccccc3)CC2=O)cc1
InChIInChI=1S/C21H25N3O3/c1-2-27-19-10-8-18(9-11-19)24-15-17(12-20(24)25)14-23-21(26)22-13-16-6-4-3-5-7-16/h3-11,17H,2,12-15H2,1H3,(H2,22,23,26)/t17-/m0/s1
InChIKeyOTUGYMYHDCNZMH-KRWDZBQOSA-N
XLogP2.94
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920051
1-[(3,4-dimethoxyphenyl)methyl]-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913085
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
1-cyclohexyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40912999
1-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-phenylethyl)urea
CID 40912903
1-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(4-methoxyphenyl)urea
CID 40913025
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
2-ethoxy-N-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]acetamide
CID 40876961
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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea (CID 40913063) is 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is CCOc1ccc(N2C[C@H](CNC(=O)NCc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
The InChIKey is OTUGYMYHDCNZMH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-27-19-10-8-18(9-11-19)24-15-17(12-20(24)25)14-23-21(26)22-13-16-6-4-3-5-7-16/h3-11,17H,2,12-15H2,1H3,(H2,22,23,26)/t17-/m0/s1.
What are the key properties of 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea?
1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea has a molecular weight of 367.45 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 40913063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).