3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea

C16H23N3O4 — CID 43969926

IUPAC3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCCOc1ccc(N2CC(NC(=O)N(C)CCO)CC2=O)cc1
InChIInChI=1S/C16H23N3O4/c1-3-23-14-6-4-13(5-7-14)19-11-12(10-15(19)21)17-16(22)18(2)8-9-20/h4-7,12,20H,3,8-11H2,1-2H3,(H,17,22)
InChIKeyPXBNSLSMSOLWNY-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.82
Rot. Bonds6

About 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea

3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea (PubChem CID 43969926) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea.

Molecular Properties

Compound Name3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
PubChem CID43969926
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
SMILESCCOc1ccc(N2CC(NC(=O)N(C)CCO)CC2=O)cc1
InChIInChI=1S/C16H23N3O4/c1-3-23-14-6-4-13(5-7-14)19-11-12(10-15(19)21)17-16(22)18(2)8-9-20/h4-7,12,20H,3,8-11H2,1-2H3,(H,17,22)
InChIKeyPXBNSLSMSOLWNY-UHFFFAOYSA-N
XLogP0.82
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7545606
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7545625
1-butyl-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7544783
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(2-hydroxyethyl)urea
CID 43969976
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545997
4-ethoxy-N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971041
3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethyl-1-(4-methoxyphenyl)urea
CID 7546668
2-chloro-N-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548875
2-chloro-N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 7548879
1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
The IUPAC name of 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea (CID 43969926) is 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea.
What is the SMILES notation for 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
The canonical SMILES for 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea is CCOc1ccc(N2CC(NC(=O)N(C)CCO)CC2=O)cc1.
What is the InChIKey of 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
The InChIKey is PXBNSLSMSOLWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-23-14-6-4-13(5-7-14)19-11-12(10-15(19)21)17-16(22)18(2)8-9-20/h4-7,12,20H,3,8-11H2,1-2H3,(H,17,22).
What are the key properties of 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea?
3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea has a molecular weight of 321.38 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea is sourced from PubChem (CID 43969926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).