propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate

C28H41NO5 — CID 164990270

IUPACpropan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESCOc1cc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(OC)c(CO)c2)ccc1C
InChIInChI=1S/C28H41NO5/c1-20(2)34-27(31)28(4,24-11-12-25(32-6)23(18-24)19-30)14-8-15-29(5)16-13-22-10-9-21(3)26(17-22)33-7/h9-12,17-18,20,30H,8,13-16,19H2,1-7H3
InChIKeySKQYYCPOGZLQAX-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.67
Rot. Bonds13

About propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate

propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate (PubChem CID 164990270) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
PubChem CID164990270
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Namepropan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESCOc1cc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(OC)c(CO)c2)ccc1C
InChIInChI=1S/C28H41NO5/c1-20(2)34-27(31)28(4,24-11-12-25(32-6)23(18-24)19-30)14-8-15-29(5)16-13-22-10-9-21(3)26(17-22)33-7/h9-12,17-18,20,30H,8,13-16,19H2,1-7H3
InChIKeySKQYYCPOGZLQAX-UHFFFAOYSA-N
XLogP4.67
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate with MolForge

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Related Compounds

propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322
ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 118940040
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]-2-ethyl-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]pentanoate
CID 118940031
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
2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 118592787
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
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
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535676
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
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000
propan-2-yl 2-(3-methoxy-4-methylphenyl)acetate
CID 112723040

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The IUPAC name of propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate (CID 164990270) is propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The canonical SMILES for propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate is COc1cc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(OC)c(CO)c2)ccc1C.
What is the InChIKey of propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
The InChIKey is SKQYYCPOGZLQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO5/c1-20(2)34-27(31)28(4,24-11-12-25(32-6)23(18-24)19-30)14-8-15-29(5)16-13-22-10-9-21(3)26(17-22)33-7/h9-12,17-18,20,30H,8,13-16,19H2,1-7H3.
What are the key properties of propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate?
propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate has a molecular weight of 471.64 g/mol, XLogP of 4.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate is sourced from PubChem (CID 164990270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).