cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium

C19H30NO4+ — CID 6945168

IUPACcyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium
SMILESC[NH+](C[C@@H](O)COC[C@@H]1COc2ccccc2O1)C1CCCCC1
InChIInChI=1S/C19H29NO4/c1-20(15-7-3-2-4-8-15)11-16(21)12-22-13-17-14-23-18-9-5-6-10-19(18)24-17/h5-6,9-10,15-17,21H,2-4,7-8,11-14H2,1H3/p+1/t16-,17-/m1/s1
InChIKeyDRQALNLPSNEALN-IAGOWNOFSA-O
MW336.45 g/mol
LogP1.05
Rot. Bonds7

About cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium

cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium (PubChem CID 6945168) has the molecular formula C19H30NO4+ and a molecular weight of 336.45 g/mol. Its IUPAC name is cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium
PubChem CID6945168
Molecular FormulaC19H30NO4+
Molecular Weight336.45 g/mol
Exact Mass336.22
IUPAC Namecyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium
SMILESC[NH+](C[C@@H](O)COC[C@@H]1COc2ccccc2O1)C1CCCCC1
InChIInChI=1S/C19H29NO4/c1-20(15-7-3-2-4-8-15)11-16(21)12-22-13-17-14-23-18-9-5-6-10-19(18)24-17/h5-6,9-10,15-17,21H,2-4,7-8,11-14H2,1H3/p+1/t16-,17-/m1/s1
InChIKeyDRQALNLPSNEALN-IAGOWNOFSA-O
XLogP1.05
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium with MolForge

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Launch Full Analysis

Related Compounds

1-(cyclopentylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
CID 18838021
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 6948271
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7024470
(2R)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-[(3S)-3-methylpiperidin-1-yl]propan-2-ol
CID 1365791
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2867651
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-morpholin-4-ium-4-ylpropan-2-ol
CID 4745271
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-3-(2,6-dimethylmorpholin-4-yl)propan-2-ol;hydrochloride
CID 18774538
(2S)-1-(4-benzylpiperazin-1-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 1039922
(2R)-1-(4-benzylmorpholin-4-ium-4-yl)-3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]propan-2-ol
CID 2137617
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)phenyl]methanol
CID 10760615
(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1365785
methyl 4-[[1-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]azepan-1-ium-1-yl]methyl]benzoate
CID 25318291

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium?
The IUPAC name of cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium (CID 6945168) is cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium.
What is the SMILES notation for cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium?
The canonical SMILES for cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium is C[NH+](C[C@@H](O)COC[C@@H]1COc2ccccc2O1)C1CCCCC1.
What is the InChIKey of cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium?
The InChIKey is DRQALNLPSNEALN-IAGOWNOFSA-O. The full InChI is InChI=1S/C19H29NO4/c1-20(15-7-3-2-4-8-15)11-16(21)12-22-13-17-14-23-18-9-5-6-10-19(18)24-17/h5-6,9-10,15-17,21H,2-4,7-8,11-14H2,1H3/p+1/t16-,17-/m1/s1.
What are the key properties of cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium?
cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium has a molecular weight of 336.45 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2R)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-hydroxypropyl]-methylazanium is sourced from PubChem (CID 6945168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).