1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol

C27H33NO6 — CID 132585802

IUPAC1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CN(Cc2ccccc2)CC(O)COc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H33NO6/c1-31-24-8-12-26(13-9-24)33-19-22(29)17-28(16-21-6-4-3-5-7-21)18-23(30)20-34-27-14-10-25(32-2)11-15-27/h3-15,22-23,29-30H,16-20H2,1-2H3
InChIKeyIDZRYALXOQVXNH-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.39
Rot. Bonds14

About 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol

1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol (PubChem CID 132585802) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
PubChem CID132585802
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
SMILESCOc1ccc(OCC(O)CN(Cc2ccccc2)CC(O)COc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H33NO6/c1-31-24-8-12-26(13-9-24)33-19-22(29)17-28(16-21-6-4-3-5-7-21)18-23(30)20-34-27-14-10-25(32-2)11-15-27/h3-15,22-23,29-30H,16-20H2,1-2H3
InChIKeyIDZRYALXOQVXNH-UHFFFAOYSA-N
XLogP3.39
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
(2S)-1-[(4-methoxyphenyl)methyl-(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 93160526
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 93160592
1-[(4-methoxyphenyl)methyl-propylamino]-3-phenoxypropan-2-ol
CID 24717288
1-[benzyl-[2-hydroxy-3-(3-methoxyphenoxy)propyl]amino]-3-(3-methoxyphenoxy)propan-2-ol
CID 132585804
1-[benzyl(methyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110877486
1-[(4-methoxyphenyl)methyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717291
(2S)-1-[benzyl(2-methylpropyl)amino]-3-(4-chlorophenoxy)propan-2-ol
CID 93161416
(2S)-1-(dibenzylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 1368771
1-(dibenzylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2884745
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
1-[benzyl(ethyl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 3395727

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol (CID 132585802) is 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol is COc1ccc(OCC(O)CN(Cc2ccccc2)CC(O)COc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
The InChIKey is IDZRYALXOQVXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-31-24-8-12-26(13-9-24)33-19-22(29)17-28(16-21-6-4-3-5-7-21)18-23(30)20-34-27-14-10-25(32-2)11-15-27/h3-15,22-23,29-30H,16-20H2,1-2H3.
What are the key properties of 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol?
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol has a molecular weight of 467.56 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 132585802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).