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

C27H39NO5 — CID 118940034

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

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

methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate (PubChem CID 118940034) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate.

Molecular Properties

Compound Namemethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
PubChem CID118940034
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Namemethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
SMILESCCC(CCCN(C)CCc1ccc(OC)c(C)c1)(C(=O)OC)c1ccc(CO)c(CO)c1
InChIInChI=1S/C27H39NO5/c1-6-27(26(31)33-5,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-8-11-25(32-4)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3
InChIKeyHJFYHACVXKTVHN-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 methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
CID 118940031
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-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid
CID 89223228
2-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]acetaldehyde
CID 115223336
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The IUPAC name of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate (CID 118940034) is methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate.
What is the SMILES notation for methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The canonical SMILES for methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate is CCC(CCCN(C)CCc1ccc(OC)c(C)c1)(C(=O)OC)c1ccc(CO)c(CO)c1.
What is the InChIKey of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
The InChIKey is HJFYHACVXKTVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO5/c1-6-27(26(31)33-5,24-10-9-22(18-29)23(17-24)19-30)13-7-14-28(3)15-12-21-8-11-25(32-4)20(2)16-21/h8-11,16-17,29-30H,6-7,12-15,18-19H2,1-5H3.
What are the key properties of methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate?
methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate 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 methyl 2-[3,4-bis(hydroxymethyl)phenyl]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate is sourced from PubChem (CID 118940034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).