1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea

C22H26N2O5 — CID 38163439

IUPAC1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea
SMILESCC(C)[C@H](NC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O5/c1-14(2)21(15-7-8-18-20(11-15)27-10-9-26-18)24-22(25)23-12-16-13-28-17-5-3-4-6-19(17)29-16/h3-8,11,14,16,21H,9-10,12-13H2,1-2H3,(H2,23,24,25)/t16-,21+/m1/s1
InChIKeyUDJABJCJRIIQTA-IERDGZPVSA-N
MW398.46 g/mol
LogP3.29
Rot. Bonds5

About 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea

1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea (PubChem CID 38163439) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea
PubChem CID38163439
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea
SMILESCC(C)[C@H](NC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H26N2O5/c1-14(2)21(15-7-8-18-20(11-15)27-10-9-26-18)24-22(25)23-12-16-13-28-17-5-3-4-6-19(17)29-16/h3-8,11,14,16,21H,9-10,12-13H2,1-2H3,(H2,23,24,25)/t16-,21+/m1/s1
InChIKeyUDJABJCJRIIQTA-IERDGZPVSA-N
XLogP3.29
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914844
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-2-methyl-1-phenylpropyl]urea
CID 41439579
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41216105
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41216110
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]carbamoylamino]-N-(2,3-dimethylphenyl)acetamide
CID 41215807
N-[2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 53499267
N-[2-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]carbamoylamino]ethyl]acetamide
CID 94183507
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N'-propan-2-yloxamide
CID 34566020
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-fluorophenyl)urea
CID 41304249
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea?
The IUPAC name of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea (CID 38163439) is 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea.
What is the SMILES notation for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea?
The canonical SMILES for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea is CC(C)[C@H](NC(=O)NC[C@@H]1COc2ccccc2O1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea?
The InChIKey is UDJABJCJRIIQTA-IERDGZPVSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-14(2)21(15-7-8-18-20(11-15)27-10-9-26-18)24-22(25)23-12-16-13-28-17-5-3-4-6-19(17)29-16/h3-8,11,14,16,21H,9-10,12-13H2,1-2H3,(H2,23,24,25)/t16-,21+/m1/s1.
What are the key properties of 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea?
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea has a molecular weight of 398.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]urea is sourced from PubChem (CID 38163439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).