1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol

C26H29NO4 — CID 42909807

IUPAC1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
SMILESCN(Cc1ccc2c(c1)OCCO2)CC(O)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO4/c1-27(17-20-12-13-24-25(16-20)30-15-14-29-24)18-23(28)19-31-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16,23,26,28H,14-15,17-19H2,1H3
InChIKeyXGXAWKQKLFEYCX-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.06
Rot. Bonds9

About 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol

1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol (PubChem CID 42909807) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol.

Molecular Properties

Compound Name1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
PubChem CID42909807
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
SMILESCN(Cc1ccc2c(c1)OCCO2)CC(O)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H29NO4/c1-27(17-20-12-13-24-25(16-20)30-15-14-29-24)18-23(28)19-31-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16,23,26,28H,14-15,17-19H2,1H3
InChIKeyXGXAWKQKLFEYCX-UHFFFAOYSA-N
XLogP4.06
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
(2R)-1-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-3-[(S)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 7988330
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-phenylpropan-1-ol
CID 111496963
(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124737593
1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
CID 32677304
1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 42883936
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427
(2S)-1-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-[(R)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 7872448
1-(2,5-difluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]ethanol
CID 110897292
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-phenylacetamide
CID 31380025
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylbutane-1,4-diamine
CID 115202644
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol?
The IUPAC name of 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol (CID 42909807) is 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol.
What is the SMILES notation for 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol?
The canonical SMILES for 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol is CN(Cc1ccc2c(c1)OCCO2)CC(O)COC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol?
The InChIKey is XGXAWKQKLFEYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-27(17-20-12-13-24-25(16-20)30-15-14-29-24)18-23(28)19-31-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,16,23,26,28H,14-15,17-19H2,1H3.
What are the key properties of 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol?
1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol has a molecular weight of 419.52 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 42909807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).