methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate

C24H33NO3 — CID 70916291

IUPACmethyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc([C@@H](C)CCC(C)N[C@H](C)c2cccc(C)c2)cc1
InChIInChI=1S/C24H33NO3/c1-17-7-6-8-22(15-17)20(4)25-19(3)10-9-18(2)21-11-13-23(14-12-21)28-16-24(26)27-5/h6-8,11-15,18-20,25H,9-10,16H2,1-5H3/t18-,19?,20+/m0/s1
InChIKeyZQTNTHYEUIAZAZ-SJBAFXMYSA-N
MW383.53 g/mol
LogP5.17
Rot. Bonds10

About methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate

methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate (PubChem CID 70916291) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate
PubChem CID70916291
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Namemethyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate
SMILESCOC(=O)COc1ccc([C@@H](C)CCC(C)N[C@H](C)c2cccc(C)c2)cc1
InChIInChI=1S/C24H33NO3/c1-17-7-6-8-22(15-17)20(4)25-19(3)10-9-18(2)21-11-13-23(14-12-21)28-16-24(26)27-5/h6-8,11-15,18-20,25H,9-10,16H2,1-5H3/t18-,19?,20+/m0/s1
InChIKeyZQTNTHYEUIAZAZ-SJBAFXMYSA-N
XLogP5.17
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.53
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate with MolForge

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Related Compounds

methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81363693
methyl 2-[1-(3-methylphenyl)ethylamino]propanoate
CID 60781961
methyl 2-[4-(1-acetamidopropan-2-yl)phenoxy]acetate
CID 14579440
N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115663825
ethyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]propanoate
CID 81361138
methyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanoate
CID 103980274
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
1-ethylsulfonyl-N-[(1R)-1-(3-methylphenyl)ethyl]propan-2-amine
CID 104867052
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[4-[1-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propan-2-yl]phenoxy]acetate
CID 70555770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate (CID 70916291) is methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate is COC(=O)COc1ccc([C@@H](C)CCC(C)N[C@H](C)c2cccc(C)c2)cc1.
What is the InChIKey of methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate?
The InChIKey is ZQTNTHYEUIAZAZ-SJBAFXMYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-17-7-6-8-22(15-17)20(4)25-19(3)10-9-18(2)21-11-13-23(14-12-21)28-16-24(26)27-5/h6-8,11-15,18-20,25H,9-10,16H2,1-5H3/t18-,19?,20+/m0/s1.
What are the key properties of methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate?
methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate has a molecular weight of 383.53 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2S)-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]hexan-2-yl]phenoxy]acetate is sourced from PubChem (CID 70916291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).