2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide

C22H30N4O3 — CID 139987478

IUPAC2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide
SMILESN#Cc1ccc(OCCN2C3CCC2CN(CC(=O)NC2CCCCO2)C3)cc1
InChIInChI=1S/C22H30N4O3/c23-13-17-4-8-20(9-5-17)28-12-10-26-18-6-7-19(26)15-25(14-18)16-21(27)24-22-3-1-2-11-29-22/h4-5,8-9,18-19,22H,1-3,6-7,10-12,14-16H2,(H,24,27)
InChIKeyRDXMTCYNMYQHOY-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.73
Rot. Bonds7

About 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide

2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide (PubChem CID 139987478) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide.

Molecular Properties

Compound Name2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide
PubChem CID139987478
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide
SMILESN#Cc1ccc(OCCN2C3CCC2CN(CC(=O)NC2CCCCO2)C3)cc1
InChIInChI=1S/C22H30N4O3/c23-13-17-4-8-20(9-5-17)28-12-10-26-18-6-7-19(26)15-25(14-18)16-21(27)24-22-3-1-2-11-29-22/h4-5,8-9,18-19,22H,1-3,6-7,10-12,14-16H2,(H,24,27)
InChIKeyRDXMTCYNMYQHOY-UHFFFAOYSA-N
XLogP1.73
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[2-(4-cyanophenoxy)ethyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235336
8-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-(oxan-2-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235451
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 139987481
2-(4-cyanophenoxy)ethyl-[[7-(oxan-2-ylcarbamoyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]methyl]carbamic acid
CID 70105422
N-butyl-2-[8-[2-(2,4-dicyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]acetamide
CID 139987431
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
8-[2-(4-cyanophenoxy)ethyl]-N-[4-(2,5-dioxopyrrol-1-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235585
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
1-(4-cyanophenyl)-3-(oxolan-2-yl)urea
CID 110706796
4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile
CID 63763441
4-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)ethoxy]benzonitrile
CID 49235694
methyl N-[(2S)-1-(4-cyanophenoxy)-3-[3-(3,3-dimethyl-2-oxobutyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]carbamate
CID 91060475

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide?
The IUPAC name of 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide (CID 139987478) is 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide.
What is the SMILES notation for 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide?
The canonical SMILES for 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide is N#Cc1ccc(OCCN2C3CCC2CN(CC(=O)NC2CCCCO2)C3)cc1.
What is the InChIKey of 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide?
The InChIKey is RDXMTCYNMYQHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c23-13-17-4-8-20(9-5-17)28-12-10-26-18-6-7-19(26)15-25(14-18)16-21(27)24-22-3-1-2-11-29-22/h4-5,8-9,18-19,22H,1-3,6-7,10-12,14-16H2,(H,24,27).
What are the key properties of 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide?
2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide has a molecular weight of 398.51 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(oxan-2-yl)acetamide is sourced from PubChem (CID 139987478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).