1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea

C21H23N3O4 — CID 7552286

IUPAC1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H23N3O4/c1-13-3-4-14(2)17(9-13)23-21(26)22-15-10-20(25)24(12-15)16-5-6-18-19(11-16)28-8-7-27-18/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyRYMBETKWJYYBCH-HNNXBMFYSA-N
MW381.43 g/mol
LogP3.00
Rot. Bonds3

About 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea

1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea (PubChem CID 7552286) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea
PubChem CID7552286
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea
SMILESCc1ccc(C)c(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1
InChIInChI=1S/C21H23N3O4/c1-13-3-4-14(2)17(9-13)23-21(26)22-15-10-20(25)24(12-15)16-5-6-18-19(11-16)28-8-7-27-18/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyRYMBETKWJYYBCH-HNNXBMFYSA-N
XLogP3.00
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,4-dimethylphenyl)urea
CID 18572740
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
CID 7244326
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 16819963
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3-methylphenyl)urea
CID 7552241
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7543642
1-(3-chloro-4-methylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552305
1-(2,5-dimethylphenyl)-3-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]urea
CID 7513500
1-tert-butyl-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552143
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2-fluorophenyl)urea
CID 7552250
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7564037
1-(2,5-dimethylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544495

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea?
The IUPAC name of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea (CID 7552286) is 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea?
The canonical SMILES for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea is Cc1ccc(C)c(NC(=O)N[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)c1.
What is the InChIKey of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea?
The InChIKey is RYMBETKWJYYBCH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-3-4-14(2)17(9-13)23-21(26)22-15-10-20(25)24(12-15)16-5-6-18-19(11-16)28-8-7-27-18/h3-6,9,11,15H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea?
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea has a molecular weight of 381.43 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea is sourced from PubChem (CID 7552286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).