(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile

C28H40N2O5 — CID 22889032

IUPAC(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile
SMILESCOc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC
InChIInChI=1S/C28H40N2O5/c1-27(2,35-8)28(20-29,22-11-13-24(32-5)26(19-22)34-7)15-9-16-30(3)17-14-21-10-12-23(31-4)25(18-21)33-6/h10-13,18-19H,9,14-17H2,1-8H3/t28-/m0/s1
InChIKeyCQXGCEUXNGCJOM-NDEPHWFRSA-N
MW484.64 g/mol
LogP4.86
Rot. Bonds14

About (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile

(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile (PubChem CID 22889032) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile
PubChem CID22889032
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile
SMILESCOc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC
InChIInChI=1S/C28H40N2O5/c1-27(2,35-8)28(20-29,22-11-13-24(32-5)26(19-22)34-7)15-9-16-30(3)17-14-21-10-12-23(31-4)25(18-21)33-6/h10-13,18-19H,9,14-17H2,1-8H3/t28-/m0/s1
InChIKeyCQXGCEUXNGCJOM-NDEPHWFRSA-N
XLogP4.86
TPSA73.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.64
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile;hydrochloride
CID 46783238
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000
(2R)-5-[2-(3,4-dichlorophenyl)ethyl-methylamino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 177434273
[4-[3-cyano-6-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylhexan-3-yl]-2-methoxyphenyl] methyl carbonate
CID 162377038
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
2-(3,4-dimethoxyphenyl)-N'-[2-(3,4-dimethoxyphenyl)ethyl]-N,N,N'-trimethyl-2-propan-2-ylpentane-1,5-diamine;dihydrochloride
CID 70535676
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propanenitrile
CID 10083361
propan-2-yl 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-methylpentanoate
CID 25130322

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile?
The IUPAC name of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile (CID 22889032) is (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile.
What is the SMILES notation for (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile?
The canonical SMILES for (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile is COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)(C)OC)cc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile?
The InChIKey is CQXGCEUXNGCJOM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-27(2,35-8)28(20-29,22-11-13-24(32-5)26(19-22)34-7)15-9-16-30(3)17-14-21-10-12-23(31-4)25(18-21)33-6/h10-13,18-19H,9,14-17H2,1-8H3/t28-/m0/s1.
What are the key properties of (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile?
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile has a molecular weight of 484.64 g/mol, XLogP of 4.86, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-(2-methoxypropan-2-yl)pentanenitrile is sourced from PubChem (CID 22889032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).