(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile

C26H35FN2O4 — CID 90251643

IUPAC(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc([C@](C#N)(CCCNCCc2ccc(OCCF)c(O)c2)C(C)C)cc1OC
InChIInChI=1S/C26H35FN2O4/c1-19(2)26(18-28,21-7-9-24(31-3)25(17-21)32-4)11-5-13-29-14-10-20-6-8-23(22(30)16-20)33-15-12-27/h6-9,16-17,19,29-30H,5,10-15H2,1-4H3/t26-/m0/s1
InChIKeyOGBQQMROVOQMPU-SANMLTNESA-N
MW458.57 g/mol
LogP4.79
Rot. Bonds14

About (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile

(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile (PubChem CID 90251643) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
PubChem CID90251643
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
SMILESCOc1ccc([C@](C#N)(CCCNCCc2ccc(OCCF)c(O)c2)C(C)C)cc1OC
InChIInChI=1S/C26H35FN2O4/c1-19(2)26(18-28,21-7-9-24(31-3)25(17-21)32-4)11-5-13-29-14-10-20-6-8-23(22(30)16-20)33-15-12-27/h6-9,16-17,19,29-30H,5,10-15H2,1-4H3/t26-/m0/s1
InChIKeyOGBQQMROVOQMPU-SANMLTNESA-N
XLogP4.79
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-[2-(3-hydroxy-4-methoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 131750721
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
CID 71437755
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
CID 18426340
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-(hydroxymethyl)amino]-2-propan-2-ylpentanenitrile
CID 101196611
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile;hydrate;hydrochloride
CID 23581799
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
N-[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 6429774

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile?
The IUPAC name of (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile (CID 90251643) is (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile.
What is the SMILES notation for (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile?
The canonical SMILES for (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile is COc1ccc([C@](C#N)(CCCNCCc2ccc(OCCF)c(O)c2)C(C)C)cc1OC.
What is the InChIKey of (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile?
The InChIKey is OGBQQMROVOQMPU-SANMLTNESA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-19(2)26(18-28,21-7-9-24(31-3)25(17-21)32-4)11-5-13-29-14-10-20-6-8-23(22(30)16-20)33-15-12-27/h6-9,16-17,19,29-30H,5,10-15H2,1-4H3/t26-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile?
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile has a molecular weight of 458.57 g/mol, XLogP of 4.79, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 90251643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).