4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol

C22H29NO3 — CID 155349217

IUPAC4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol
SMILESCCOC1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1O
InChIInChI=1S/C22H29NO3/c1-3-25-22-21(24)20(14-17(2)26-22)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20-22,24H,3,14-16H2,1-2H3
InChIKeyJMKXQXYXRKJKHA-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.59
Rot. Bonds7

About 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol

4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol (PubChem CID 155349217) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol.

Molecular Properties

Compound Name4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol
PubChem CID155349217
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol
SMILESCCOC1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1O
InChIInChI=1S/C22H29NO3/c1-3-25-22-21(24)20(14-17(2)26-22)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20-22,24H,3,14-16H2,1-2H3
InChIKeyJMKXQXYXRKJKHA-UHFFFAOYSA-N
XLogP3.59
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Dibenzylamino)-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 155765665
N-[(2R,3R,4S,6S)-6-ethoxy-3-hydroxy-2-(trifluoromethyl)oxan-4-yl]-2,2,2-trifluoro-N-[(1R)-1-phenylethyl]acetamide
CID 11697647
N-benzyl-4-O-(beta-galactopyranosyl)glucamine-N-carbodithioate
CID 3035499
(2R,3S,5S)-2-[(benzylamino)methyl]-6-methoxyoxane-3,4,5-triol
CID 72836876
N-(6-ethoxy-3-hydroxy-2-(trifluoromethyl)-tetrahydro-2H-pyran-4-yl)-2,2,2-trifluoro-N-(1-phenylethyl)acetamide
CID 139190435
(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-ol
CID 11221002
(1R,2R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(dibenzylamino)propane-1,3-diol
CID 15663035
N-Benzyllactosamine
CID 129653504
(2R,3S,4S,6S)-6-ethoxy-4-[[(1R)-1-phenylethyl]amino]-2-(trifluoromethyl)oxan-3-ol
CID 11559036
(2R,3R,4S,6S)-6-ethoxy-4-[[(1R)-1-phenylethyl]amino]-2-(trifluoromethyl)oxan-3-ol
CID 11609666
N-Benzhydryl-1-deoxynojirimycin
CID 11099542
(2R,3S,4R,5R)-2-[(dibenzylamino)methyl]oxane-2,3,4,5-tetrol
CID 7203907

Frequently Asked Questions

What is the IUPAC name of 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol?
The IUPAC name of 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol (CID 155349217) is 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol.
What is the SMILES notation for 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol?
The canonical SMILES for 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol is CCOC1OC(C)CC(N(Cc2ccccc2)Cc2ccccc2)C1O.
What is the InChIKey of 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol?
The InChIKey is JMKXQXYXRKJKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-25-22-21(24)20(14-17(2)26-22)23(15-18-10-6-4-7-11-18)16-19-12-8-5-9-13-19/h4-13,17,20-22,24H,3,14-16H2,1-2H3.
What are the key properties of 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol?
4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol has a molecular weight of 355.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibenzylamino)-2-ethoxy-6-methyloxan-3-ol is sourced from PubChem (CID 155349217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).