propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate

C28H41NO6 — CID 25130322

IUPACpropan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESCOc1ccc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H41NO6/c1-20(2)35-27(30)28(3,22-11-13-24(32-6)26(19-22)34-8)15-9-16-29(4)17-14-21-10-12-23(31-5)25(18-21)33-7/h10-13,18-20H,9,14-17H2,1-8H3
InChIKeyHRCHHBYAOXJXRQ-UHFFFAOYSA-N
MW487.64 g/mol
LogP4.89
Rot. Bonds14

About propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate

propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate (PubChem CID 25130322) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
PubChem CID25130322
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Namepropan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
SMILESCOc1ccc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C28H41NO6/c1-20(2)35-27(30)28(3,22-11-13-24(32-6)26(19-22)34-8)15-9-16-29(4)17-14-21-10-12-23(31-5)25(18-21)33-7/h10-13,18-20H,9,14-17H2,1-8H3
InChIKeyHRCHHBYAOXJXRQ-UHFFFAOYSA-N
XLogP4.89
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-[3-(hydroxymethyl)-4-methoxyphenyl]-5-[2-(3-methoxy-4-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 164990270
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535676
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1-methoxyethenyl)pentanoic acid
CID 89223228
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
ethyl 2-[3,4-bis(hydroxymethyl)phenyl]-5-[2-(4-methoxy-3-methylphenyl)ethyl-methylamino]-2-methylpentanoate
CID 118940040
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(4-hydroxyphenyl)-2-propan-2-ylpentanamide
CID 146227913
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine
CID 13195716
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile
CID 22889032
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentane-1,5-diamine;dihydrochloride
CID 70535825

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate?
The IUPAC name of propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate (CID 25130322) is propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate.
What is the SMILES notation for propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate?
The canonical SMILES for propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate is COc1ccc(CCN(C)CCCC(C)(C(=O)OC(C)C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate?
The InChIKey is HRCHHBYAOXJXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO6/c1-20(2)35-27(30)28(3,22-11-13-24(32-6)26(19-22)34-8)15-9-16-29(4)17-14-21-10-12-23(31-5)25(18-21)33-7/h10-13,18-20H,9,14-17H2,1-8H3.
What are the key properties of propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate?
propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate has a molecular weight of 487.64 g/mol, XLogP of 4.89, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate is sourced from PubChem (CID 25130322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).