ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate

C27H39NO5 — CID 118940040

IUPACethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESCCOC(=O)C(C)(CCCN(C)CCc1ccc(OC)c(C)c1)c1ccc(CO)c(CO)c1
InChIInChI=1S/C27H39NO5/c1-6-33-26(31)27(3,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(4)15-12-21-8-11-25(32-5)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3
InChIKeyMUQZFYXKDVOSEG-UHFFFAOYSA-N
MW457.61 g/mol
LogP3.76
Rot. Bonds13

About ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate

ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate (PubChem CID 118940040) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate
PubChem CID118940040
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Nameethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESCCOC(=O)C(C)(CCCN(C)CCc1ccc(OC)c(C)c1)c1ccc(CO)c(CO)c1
InChIInChI=1S/C27H39NO5/c1-6-33-26(31)27(3,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(4)15-12-21-8-11-25(32-5)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3
InChIKeyMUQZFYXKDVOSEG-UHFFFAOYSA-N
XLogP3.76
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate with MolForge

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Related Compounds

ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
CID 118940031
methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
CID 118940034
propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 164990270
2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 118592787
propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322
ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[methyl-[2-(4-propanoylphenyl)ethyl]amino]pentanoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 159673635
dimethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate
CID 160876638
ethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methane;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]pentanoate;methyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate;methyl 4-[3-cyano-6-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate;propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 159267023
2-[3,4-bis(hydroxymethyl)phenyl]-5-[methyl-[2-[3-(2-oxobutyl)phenyl]ethyl]amino]-2-propan-2-ylpentanenitrile;butyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;dimethyl 5-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzene-1,3-dicarboxylate;2-methoxyethyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-methoxycarbonyl-5-methylhexyl]-methylamino]ethyl]benzoate;methyl 3-[2-[[4-cyano-4-(3-methoxycarbonylphenyl)-5-methylhexyl]-methylamino]ethyl]benzoate;propan-2-yl 4-[3-cyano-6-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylhexan-3-yl]benzoate
CID 162187423
ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-ethoxy-5-oxopentyl]-methylamino]ethyl]benzoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methoxy-5-oxopentyl]-methylamino]ethyl]benzoate;ethyl 4-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-cyano-5-[methyl-[2-(4-propanoylphenyl)ethyl]amino]pentanoate;methyl 3-[2-[[4-[3,4-bis(hydroxymethyl)phenyl]-4-cyano-5-methylhexyl]-methylamino]ethyl]benzoate;1-O-methyl 3-O-propan-2-yl 2-[3,4-bis(hydroxymethyl)phenyl]-2-[3-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]propyl]propanedioate
CID 159393827
N-(methoxymethyl)-2-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 115258978
2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile
CID 166803097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The IUPAC name of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate (CID 118940040) is ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate.
What is the SMILES notation for ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The canonical SMILES for ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate is CCOC(=O)C(C)(CCCN(C)CCc1ccc(OC)c(C)c1)c1ccc(CO)c(CO)c1.
What is the InChIKey of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The InChIKey is MUQZFYXKDVOSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-6-33-26(31)27(3,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(4)15-12-21-8-11-25(32-5)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3.
What are the key properties of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate has a molecular weight of 457.61 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate is sourced from PubChem (CID 118940040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).