methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate

C28H33NO6 — CID 19690919

IUPACmethyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)COc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H33NO6/c1-21(16-22-8-10-25(11-9-22)35-20-28(31)32-2)29-17-24(30)19-34-27-14-12-26(13-15-27)33-18-23-6-4-3-5-7-23/h3-15,21,24,29-30H,16-20H2,1-2H3
InChIKeyLURNCGVPKRGRFO-UHFFFAOYSA-N
MW479.57 g/mol
LogP3.78
Rot. Bonds14

About methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate

methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate (PubChem CID 19690919) has the molecular formula C28H33NO6 and a molecular weight of 479.57 g/mol. Its IUPAC name is methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
PubChem CID19690919
Molecular FormulaC28H33NO6
Molecular Weight479.57 g/mol
Exact Mass479.23
IUPAC Namemethyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(CC(C)NCC(O)COc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C28H33NO6/c1-21(16-22-8-10-25(11-9-22)35-20-28(31)32-2)29-17-24(30)19-34-27-14-12-26(13-15-27)33-18-23-6-4-3-5-7-23/h3-15,21,24,29-30H,16-20H2,1-2H3
InChIKeyLURNCGVPKRGRFO-UHFFFAOYSA-N
XLogP3.78
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate with MolForge

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Related Compounds

methyl 2-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]acetate
CID 67905669
methyl 2-[4-[2-[[3-[3,4-bis(phenylmethoxy)phenoxy]-2-hydroxypropyl]amino]propyl]phenoxy]acetate
CID 86752189
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]benzoic acid
CID 54335726
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
(3S)-3-[4-[(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]butanoic acid
CID 67905873
methyl 2-[4-[2-[[2-hydroxy-2-(1,3-thiazol-4-yl)ethyl]amino]propyl]phenoxy]acetate
CID 19974207
N-[4-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 67809552
N-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]phenyl]benzenesulfonamide
CID 19384973
hydroxy-[4-[2-[[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]propyl]-2-(phenoxymethyl)phenyl]-oxophosphanium
CID 67683856
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]-3-phenoxypropan-2-ol;hydrochloride
CID 3059176

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate (CID 19690919) is methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate is COC(=O)COc1ccc(CC(C)NCC(O)COc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate?
The InChIKey is LURNCGVPKRGRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6/c1-21(16-22-8-10-25(11-9-22)35-20-28(31)32-2)29-17-24(30)19-34-27-14-12-26(13-15-27)33-18-23-6-4-3-5-7-23/h3-15,21,24,29-30H,16-20H2,1-2H3.
What are the key properties of methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate?
methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate has a molecular weight of 479.57 g/mol, XLogP of 3.78, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[[2-hydroxy-3-(4-phenylmethoxyphenoxy)propyl]amino]propyl]phenoxy]acetate is sourced from PubChem (CID 19690919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).