2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile

C18H26N2O3 — CID 71437755

IUPAC2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCNCC=O)C(C)C)cc1OC
InChIInChI=1S/C18H26N2O3/c1-14(2)18(13-19,8-5-9-20-10-11-21)15-6-7-16(22-3)17(12-15)23-4/h6-7,11-12,14,20H,5,8-10H2,1-4H3
InChIKeyPBOUIZLXVRTFRF-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.69
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile

2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile (PubChem CID 71437755) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
PubChem CID71437755
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile
SMILESCOc1ccc(C(C#N)(CCCNCC=O)C(C)C)cc1OC
InChIInChI=1S/C18H26N2O3/c1-14(2)18(13-19,8-5-9-20-10-11-21)15-6-7-16(22-3)17(12-15)23-4/h6-7,11-12,14,20H,5,8-10H2,1-4H3
InChIKeyPBOUIZLXVRTFRF-UHFFFAOYSA-N
XLogP2.69
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338
2-(3,4-dimethoxyphenyl)-5-oxo-2-propan-2-ylpentanenitrile;ethane
CID 145475494
(2S)-5-amino-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 91810608
2-(3,4-dimethoxyphenyl)-5-hydroxy-2-propan-2-ylpentanenitrile;ethane
CID 145475505
2-(3,4-dimethoxyphenyl)-5-(2-phenylhexylamino)-2-propan-2-ylpentanenitrile
CID 19038594
(2S)-2-(3,4-dimethoxyphenyl)-5-[2-[4-(2-fluoroethoxy)-3-hydroxyphenyl]ethylamino]-2-propan-2-ylpentanenitrile
CID 90251643
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-5-[2-(1H-indol-3-yl)ethylamino]-2-propan-2-ylpentanenitrile
CID 45046950
N-tert-butyl-2-[2-[[5-cyano-5-(3,4-dimethoxyphenyl)-6-methylheptyl]amino]ethyl]-4,5-dimethoxybenzamide
CID 18426340
(2S)-5-[3-(3,4-dimethoxyphenyl)propylamino]-2-(3-ethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 70440530
2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethylideneamino]-2-propan-2-ylpentanenitrile
CID 138402817
[4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl]-[2-(3,4-dimethoxyphenyl)ethyl]-dimethylazanium
CID 10097659
5-[[1-[4,6-bis(prop-2-enylamino)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-2-(3,4-dimethoxyphenyl)-2-propan-2-ylpentanenitrile
CID 10650959

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile (CID 71437755) is 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile is COc1ccc(C(C#N)(CCCNCC=O)C(C)C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile?
The InChIKey is PBOUIZLXVRTFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)18(13-19,8-5-9-20-10-11-21)15-6-7-16(22-3)17(12-15)23-4/h6-7,11-12,14,20H,5,8-10H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile?
2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile has a molecular weight of 318.42 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-(2-oxoethylamino)-2-propan-2-ylpentanenitrile is sourced from PubChem (CID 71437755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).