2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile

C27H38N2O4 — CID 46843352

IUPAC2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile
SMILES[2H]C([2H])([2H])Oc1ccc(C(C#N)(CCCN(CCc2ccc(OC)c(OC)c2)C([2H])([2H])[2H])C(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1OC([2H])([2H])[2H]
InChIInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i1D3,2D3,3D3,5D3,7D3
InChIKeySGTNSNPWRIOYBX-VDFVBYAVSA-N
MW469.70 g/mol
LogP5.09
Rot. Bonds18

About 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile

2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile (PubChem CID 46843352) has the molecular formula C27H38N2O4 and a molecular weight of 469.70 g/mol. Its IUPAC name is 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile.

Molecular Properties

Compound Name2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile
PubChem CID46843352
Molecular FormulaC27H38N2O4
Molecular Weight469.70 g/mol
Exact Mass469.38
IUPAC Name2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile
SMILES[2H]C([2H])([2H])Oc1ccc(C(C#N)(CCCN(CCc2ccc(OC)c(OC)c2)C([2H])([2H])[2H])C(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1OC([2H])([2H])[2H]
InChIInChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i1D3,2D3,3D3,5D3,7D3
InChIKeySGTNSNPWRIOYBX-VDFVBYAVSA-N
XLogP5.09
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.70
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
2-[3,4-bis(trideuteriomethoxy)phenyl]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-[[1,1,2,2-tetradeuterio-2-(2,3,6-trideuterio-4,5-dimethoxyphenyl)ethyl]-(trideuteriomethyl)amino]pentanenitrile
CID 46843428
(2R)-2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;sulfuric acid
CID 25032907
2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
(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
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile;ethane
CID 142959137
2-(3,4-dichlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrochloride
CID 24834485
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774
4-(3,4-dimethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-propan-2-ylhex-5-yn-1-amine
CID 176727000

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile?
The IUPAC name of 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile (CID 46843352) is 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile.
What is the SMILES notation for 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile?
The canonical SMILES for 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile is [2H]C([2H])([2H])Oc1ccc(C(C#N)(CCCN(CCc2ccc(OC)c(OC)c2)C([2H])([2H])[2H])C(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1OC([2H])([2H])[2H].
What is the InChIKey of 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile?
The InChIKey is SGTNSNPWRIOYBX-VDFVBYAVSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3/i1D3,2D3,3D3,5D3,7D3.
What are the key properties of 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile?
2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile has a molecular weight of 469.70 g/mol, XLogP of 5.09, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trideuteriomethoxy)phenyl]-5-[2-(3,4-dimethoxyphenyl)ethyl-(trideuteriomethyl)amino]-2-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)pentanenitrile is sourced from PubChem (CID 46843352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).