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

C28H41NO5 — CID 118940031

IUPACethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
SMILESCCOC(=O)C(CC)(CCCN(C)CCc1ccc(OC)c(C)c1)c1ccc(CO)c(CO)c1
InChIInChI=1S/C28H41NO5/c1-6-28(27(32)34-7-2,25-11-10-23(19-30)24(18-25)20-31)14-8-15-29(4)16-13-22-9-12-26(33-5)21(3)17-22/h9-12,17-18,30-31H,6-8,13-16,19-20H2,1-5H3
InChIKeyANXSMCAXMJZWQM-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.15
Rot. Bonds14

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

ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate (PubChem CID 118940031) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate.

Molecular Properties

Compound Nameethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
PubChem CID118940031
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Nameethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
SMILESCCOC(=O)C(CC)(CCCN(C)CCc1ccc(OC)c(C)c1)c1ccc(CO)c(CO)c1
InChIInChI=1S/C28H41NO5/c1-6-28(27(32)34-7-2,25-11-10-23(19-30)24(18-25)20-31)14-8-15-29(4)16-13-22-9-12-26(33-5)21(3)17-22/h9-12,17-18,30-31H,6-8,13-16,19-20H2,1-5H3
InChIKeyANXSMCAXMJZWQM-UHFFFAOYSA-N
XLogP4.15
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
CID 118940034
ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 118940040
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-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 164990270
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
N-(methoxymethyl)-2-(4-methoxy-3-methylphenyl)-N-methylethanamine
CID 115258978
propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322
2-[2-[2-(3,4-dimethylphenyl)ethyl-methylamino]ethyl]-2-(3-ethyl-4-methoxyphenyl)-3-methylbutanenitrile
CID 166803097
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
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The IUPAC name of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate (CID 118940031) is ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate.
What is the SMILES notation for ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The canonical SMILES for ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate is CCOC(=O)C(CC)(CCCN(C)CCc1ccc(OC)c(C)c1)c1ccc(CO)c(CO)c1.
What is the InChIKey of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The InChIKey is ANXSMCAXMJZWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO5/c1-6-28(27(32)34-7-2,25-11-10-23(19-30)24(18-25)20-31)14-8-15-29(4)16-13-22-9-12-26(33-5)21(3)17-22/h9-12,17-18,30-31H,6-8,13-16,19-20H2,1-5H3.
What are the key properties of ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate has a molecular weight of 471.64 g/mol, XLogP of 4.15, 14 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]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate is sourced from PubChem (CID 118940031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).