1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea

C22H27N3O4 — CID 7545625

IUPAC1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N(CCO)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-2-29-20-10-8-19(9-11-20)25-16-18(14-21(25)27)23-22(28)24(12-13-26)15-17-6-4-3-5-7-17/h3-11,18,26H,2,12-16H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyKTYGQBCBLDVZTQ-SFHVURJKSA-N
MW397.48 g/mol
LogP2.39
Rot. Bonds8

About 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea

1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea (PubChem CID 7545625) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
PubChem CID7545625
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
SMILESCCOc1ccc(N2C[C@@H](NC(=O)N(CCO)Cc3ccccc3)CC2=O)cc1
InChIInChI=1S/C22H27N3O4/c1-2-29-20-10-8-19(9-11-20)25-16-18(14-21(25)27)23-22(28)24(12-13-26)15-17-6-4-3-5-7-17/h3-11,18,26H,2,12-16H2,1H3,(H,23,28)/t18-/m0/s1
InChIKeyKTYGQBCBLDVZTQ-SFHVURJKSA-N
XLogP2.39
TPSA82.11 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 ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-ethylurea
CID 7545609
1-benzyl-1-(2-hydroxyethyl)-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 18564047
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-methylurea
CID 7545606
1-benzyl-3-[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea
CID 7215846
3-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)-1-methylurea
CID 43969926
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 7255321
1-ethyl-1-(2-hydroxyethyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513218
3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1,1-dimethylurea
CID 7545527
1,1-dibenzyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)urea
CID 43969207
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-phenylbutanamide
CID 7563275
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971034
1-benzyl-1-butyl-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543894

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea (CID 7545625) is 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea is CCOc1ccc(N2C[C@@H](NC(=O)N(CCO)Cc3ccccc3)CC2=O)cc1.
What is the InChIKey of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
The InChIKey is KTYGQBCBLDVZTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-29-20-10-8-19(9-11-20)25-16-18(14-21(25)27)23-22(28)24(12-13-26)15-17-6-4-3-5-7-17/h3-11,18,26H,2,12-16H2,1H3,(H,23,28)/t18-/m0/s1.
What are the key properties of 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea?
1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea has a molecular weight of 397.48 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 7545625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).