(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol

C30H37NO5 — CID 69438540

IUPAC(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
SMILESCC1(C)OCc2cc([C@@H](O)CNCCc3ccc(COCCOCc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C30H37NO5/c1-30(2)35-22-27-18-26(12-13-29(27)36-30)28(32)19-31-15-14-23-8-10-25(11-9-23)21-34-17-16-33-20-24-6-4-3-5-7-24/h3-13,18,28,31-32H,14-17,19-22H2,1-2H3/t28-/m0/s1
InChIKeyGNXPUMCMHUDJHD-NDEPHWFRSA-N
MW491.63 g/mol
LogP4.93
Rot. Bonds13

About (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol (PubChem CID 69438540) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol.

Molecular Properties

Compound Name(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
PubChem CID69438540
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
SMILESCC1(C)OCc2cc([C@@H](O)CNCCc3ccc(COCCOCc4ccccc4)cc3)ccc2O1
InChIInChI=1S/C30H37NO5/c1-30(2)35-22-27-18-26(12-13-29(27)36-30)28(32)19-31-15-14-23-8-10-25(11-9-23)21-34-17-16-33-20-24-6-4-3-5-7-24/h3-13,18,28,31-32H,14-17,19-22H2,1-2H3/t28-/m0/s1
InChIKeyGNXPUMCMHUDJHD-NDEPHWFRSA-N
XLogP4.93
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[3-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol
CID 69435669
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[6-(2-phenylmethoxyethoxy)hexylamino]ethanol
CID 46833993
3-[2-[4-[2-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]benzoic acid
CID 69389326
1-[4-[2-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethoxymethyl]phenyl]-3-phenylurea
CID 66845478
3-[2-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]ethoxymethyl]-N-(2-methylpropyl)benzamide
CID 69420608
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethanol
CID 69390239
3-[4-[4-[2-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]ethyl]phenoxy]butyl]benzonitrile
CID 69385407
benzyl-[2-[6-[[2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]ethyl]carbamic acid
CID 67453370
(1R)-2-[2-[(3R)-3-[(4-chlorophenyl)methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]ethylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 69355683
1-[3-[4-[6-[[(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 69445755
4-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]benzenesulfonamide
CID 69200859
(1R)-2-[6-[2-[(3-cyclopentylsulfonylphenyl)methoxy]ethoxy]hexylamino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 66845429

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol?
The IUPAC name of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol (CID 69438540) is (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol.
What is the SMILES notation for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol?
The canonical SMILES for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol is CC1(C)OCc2cc([C@@H](O)CNCCc3ccc(COCCOCc4ccccc4)cc3)ccc2O1.
What is the InChIKey of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol?
The InChIKey is GNXPUMCMHUDJHD-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37NO5/c1-30(2)35-22-27-18-26(12-13-29(27)36-30)28(32)19-31-15-14-23-8-10-25(11-9-23)21-34-17-16-33-20-24-6-4-3-5-7-24/h3-13,18,28,31-32H,14-17,19-22H2,1-2H3/t28-/m0/s1.
What are the key properties of (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol?
(1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol has a molecular weight of 491.63 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[2-[4-(2-phenylmethoxyethoxymethyl)phenyl]ethylamino]ethanol is sourced from PubChem (CID 69438540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).