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

C21H23N3O4 — CID 38170145

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H23N3O4/c25-20-6-3-11-24(20)16-9-7-15(8-10-16)12-22-21(26)23-13-17-14-27-18-4-1-2-5-19(18)28-17/h1-2,4-5,7-10,17H,3,6,11-14H2,(H2,22,23,26)/t17-/m1/s1
InChIKeyRTHGRNOWVMFZAR-QGZVFWFLSA-N
MW381.43 g/mol
LogP2.45
Rot. Bonds5

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

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea (PubChem CID 38170145) 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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
PubChem CID38170145
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(N2CCCC2=O)cc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C21H23N3O4/c25-20-6-3-11-24(20)16-9-7-15(8-10-16)12-22-21(26)23-13-17-14-27-18-4-1-2-5-19(18)28-17/h1-2,4-5,7-10,17H,3,6,11-14H2,(H2,22,23,26)/t17-/m1/s1
InChIKeyRTHGRNOWVMFZAR-QGZVFWFLSA-N
XLogP2.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea with MolForge

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 38449215
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 17489033
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
2-(2-oxopyrrolidin-1-yl)-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589720
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215038
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 7215821
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 56564288
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 24551216
1-(2,3-dihydro-1H-inden-1-yl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 51325904
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-phenylacetamide
CID 70004760
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea (CID 38170145) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea is O=C(NCc1ccc(N2CCCC2=O)cc1)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea?
The InChIKey is RTHGRNOWVMFZAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-20-6-3-11-24(20)16-9-7-15(8-10-16)12-22-21(26)23-13-17-14-27-18-4-1-2-5-19(18)28-17/h1-2,4-5,7-10,17H,3,6,11-14H2,(H2,22,23,26)/t17-/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea has a molecular weight of 381.43 g/mol, XLogP of 2.45, 5 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-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea is sourced from PubChem (CID 38170145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).