1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

C21H23N3O4 — CID 7215038

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-14-6-8-16(9-7-14)24-12-15(10-20(24)25)23-21(26)22-11-17-13-27-18-4-2-3-5-19(18)28-17/h2-9,15,17H,10-13H2,1H3,(H2,22,23,26)/t15-,17+/m0/s1
InChIKeyLBIDVMAZMZPGCU-DOTOQJQBSA-N
MW381.43 g/mol
LogP2.24
Rot. Bonds4

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (PubChem CID 7215038) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
PubChem CID7215038
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
SMILESCc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1
InChIInChI=1S/C21H23N3O4/c1-14-6-8-16(9-7-14)24-12-15(10-20(24)25)23-21(26)22-11-17-13-27-18-4-2-3-5-19(18)28-17/h2-9,15,17H,10-13H2,1H3,(H2,22,23,26)/t15-,17+/m0/s1
InChIKeyLBIDVMAZMZPGCU-DOTOQJQBSA-N
XLogP2.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215821
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215237
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]urea
CID 138009909
1-[2-(dimethylamino)ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513746
1-(2-chloroethyl)-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7513705
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
1-[2-[benzyl(methyl)amino]ethyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215050
ethyl 4-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoylamino]piperidine-1-carboxylate
CID 38160699
1-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 7244288
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 47024868
1-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-[(3R)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215036
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 38170145

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea (CID 7215038) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is Cc1ccc(N2C[C@@H](NC(=O)NC[C@@H]3COc4ccccc4O3)CC2=O)cc1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
The InChIKey is LBIDVMAZMZPGCU-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14-6-8-16(9-7-14)24-12-15(10-20(24)25)23-21(26)22-11-17-13-27-18-4-2-3-5-19(18)28-17/h2-9,15,17H,10-13H2,1H3,(H2,22,23,26)/t15-,17+/m0/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea has a molecular weight of 381.43 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 7215038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).