1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea

C16H21BrN2O3 — CID 51928226

IUPAC1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea
SMILESC[C@H]1CCCC[C@H]1NC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H21BrN2O3/c1-10-4-2-3-5-12(10)18-16(20)19-13-9-15-14(8-11(13)17)21-6-7-22-15/h8-10,12H,2-7H2,1H3,(H2,18,19,20)/t10-,12+/m0/s1
InChIKeyYRAXTGJJMJJPSH-CMPLNLGQSA-N
MW369.26 g/mol
LogP3.92
Rot. Bonds2

About 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea (PubChem CID 51928226) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea.

Molecular Properties

Compound Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea
PubChem CID51928226
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea
SMILESC[C@H]1CCCC[C@H]1NC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H21BrN2O3/c1-10-4-2-3-5-12(10)18-16(20)19-13-9-15-14(8-11(13)17)21-6-7-22-15/h8-10,12H,2-7H2,1H3,(H2,18,19,20)/t10-,12+/m0/s1
InChIKeyYRAXTGJJMJJPSH-CMPLNLGQSA-N
XLogP3.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea with MolForge

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Related Compounds

1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylurea
CID 47198970
4-bromo-3-[(2-methylcyclopentyl)carbamoylamino]benzoic acid
CID 107814156
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1R,2S)-2-methylcyclohexyl]oxamide
CID 7411340
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 55695702
1-(2,4-dimethylphenyl)-3-(2-methylcyclohexyl)urea
CID 17265372
2-bromo-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)propanamide
CID 107903641
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 41176398
2-[(2-bromo-4-methylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64815711
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutanamide
CID 43702346
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 2606722
1-(2-methoxyphenyl)-3-[(1R,2R)-2-methylcyclohexyl]urea
CID 40636375

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea?
The IUPAC name of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea (CID 51928226) is 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea.
What is the SMILES notation for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea?
The canonical SMILES for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea is C[C@H]1CCCC[C@H]1NC(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea?
The InChIKey is YRAXTGJJMJJPSH-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-10-4-2-3-5-12(10)18-16(20)19-13-9-15-14(8-11(13)17)21-6-7-22-15/h8-10,12H,2-7H2,1H3,(H2,18,19,20)/t10-,12+/m0/s1.
What are the key properties of 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea?
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea has a molecular weight of 369.26 g/mol, XLogP of 3.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(1R,2S)-2-methylcyclohexyl]urea is sourced from PubChem (CID 51928226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).