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

C21H23N3O4 — CID 7244326

IUPAC1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1C
InChIInChI=1S/C21H23N3O4/c1-13-3-4-15(9-14(13)2)22-21(26)23-16-10-20(25)24(12-16)17-5-6-18-19(11-17)28-8-7-27-18/h3-6,9,11,16H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t16-/m1/s1
InChIKeySLCDFNJXIIFLHY-MRXNPFEDSA-N
MW381.43 g/mol
LogP3.00
Rot. Bonds3

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

1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea (PubChem CID 7244326) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
PubChem CID7244326
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea
SMILESCc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1C
InChIInChI=1S/C21H23N3O4/c1-13-3-4-15(9-14(13)2)22-21(26)23-16-10-20(25)24(12-16)17-5-6-18-19(11-17)28-8-7-27-18/h3-6,9,11,16H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t16-/m1/s1
InChIKeySLCDFNJXIIFLHY-MRXNPFEDSA-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-(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-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 7244314
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-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244464
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 7552255
1-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(2,5-dimethylphenyl)urea
CID 7552286
1-(3-acetylphenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7244323
1-(3-chlorophenyl)-3-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 7552258
1-(3-bromophenyl)-3-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]urea
CID 41128706
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564284

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea?
The IUPAC name of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea (CID 7244326) is 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea.
What is the SMILES notation for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea?
The canonical SMILES for 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1C.
What is the InChIKey of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea?
The InChIKey is SLCDFNJXIIFLHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-3-4-15(9-14(13)2)22-21(26)23-16-10-20(25)24(12-16)17-5-6-18-19(11-17)28-8-7-27-18/h3-6,9,11,16H,7-8,10,12H2,1-2H3,(H2,22,23,26)/t16-/m1/s1.
What are the key properties of 1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea?
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-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-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 7244326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).