N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide

C21H29N3O4 — CID 18540927

IUPACN-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C1C2CCC1CN(CC(O)COc1ccc(C#N)cc1)C2
InChIInChI=1S/C21H29N3O4/c1-23(20(26)14-27-2)21-16-5-6-17(21)11-24(10-16)12-18(25)13-28-19-7-3-15(9-22)4-8-19/h3-4,7-8,16-18,21,25H,5-6,10-14H2,1-2H3
InChIKeyLQYONAOWFJRDJJ-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.11
Rot. Bonds8

About N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide

N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide (PubChem CID 18540927) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
PubChem CID18540927
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)C1C2CCC1CN(CC(O)COc1ccc(C#N)cc1)C2
InChIInChI=1S/C21H29N3O4/c1-23(20(26)14-27-2)21-16-5-6-17(21)11-24(10-16)12-18(25)13-28-19-7-3-15(9-22)4-8-19/h3-4,7-8,16-18,21,25H,5-6,10-14H2,1-2H3
InChIKeyLQYONAOWFJRDJJ-UHFFFAOYSA-N
XLogP1.11
TPSA86.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide with MolForge

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Related Compounds

N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 18540923
1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
CID 70037358
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate
CID 172854361
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850
4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
CID 55865672
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 55504363
7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 54316128
4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile
CID 95322904
2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
CID 18541029

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide (CID 18540927) is N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)C1C2CCC1CN(CC(O)COc1ccc(C#N)cc1)C2.
What is the InChIKey of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide?
The InChIKey is LQYONAOWFJRDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-23(20(26)14-27-2)21-16-5-6-17(21)11-24(10-16)12-18(25)13-28-19-7-3-15(9-22)4-8-19/h3-4,7-8,16-18,21,25H,5-6,10-14H2,1-2H3.
What are the key properties of N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide?
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide has a molecular weight of 387.48 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 18540927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).