2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate

C22H28N4O3 — CID 18541029

IUPAC2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C#N)C1C2CCC1CN(CCOc1ccc(C#N)cc1)C2
InChIInChI=1S/C22H28N4O3/c1-22(2,15-24)29-21(27)25(3)20-17-6-7-18(20)14-26(13-17)10-11-28-19-8-4-16(12-23)5-9-19/h4-5,8-9,17-18,20H,6-7,10-11,13-14H2,1-3H3
InChIKeyJHELYKKNJZFENJ-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.02
Rot. Bonds6

About 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate

2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate (PubChem CID 18541029) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
PubChem CID18541029
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C#N)C1C2CCC1CN(CCOc1ccc(C#N)cc1)C2
InChIInChI=1S/C22H28N4O3/c1-22(2,15-24)29-21(27)25(3)20-17-6-7-18(20)14-26(13-17)10-11-28-19-8-4-16(12-23)5-9-19/h4-5,8-9,17-18,20H,6-7,10-11,13-14H2,1-3H3
InChIKeyJHELYKKNJZFENJ-UHFFFAOYSA-N
XLogP3.02
TPSA89.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate with MolForge

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Related Compounds

N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
1-[2-(4-cyanophenoxy)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720877
tert-butyl-[3-[7-[2-(4-cyanophenoxy)ethyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]propyl]carbamic acid
CID 67096432
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
CID 18540927
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
CID 10136089
4-[2-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]ethoxy]benzonitrile
CID 60543115
4-[3-[8-[(3,3-dimethyl-2-oxobutyl)-methylamino]-3-azabicyclo[3.2.1]octan-3-yl]propylamino]benzonitrile
CID 18541050
1-[3-[(2S)-2-amino-3-(4-cyanophenoxy)propyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-(4-methoxyphenyl)-1-methylurea
CID 70037358
methyl (3S)-1-[2-(4-cyanophenoxy)ethyl]piperidine-3-carboxylate
CID 79037643
tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate
CID 67131639
1-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
CID 10136042

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate?
The IUPAC name of 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate (CID 18541029) is 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate.
What is the SMILES notation for 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate?
The canonical SMILES for 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C#N)C1C2CCC1CN(CCOc1ccc(C#N)cc1)C2.
What is the InChIKey of 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate?
The InChIKey is JHELYKKNJZFENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,15-24)29-21(27)25(3)20-17-6-7-18(20)14-26(13-17)10-11-28-19-8-4-16(12-23)5-9-19/h4-5,8-9,17-18,20H,6-7,10-11,13-14H2,1-3H3.
What are the key properties of 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate?
2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate has a molecular weight of 396.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate is sourced from PubChem (CID 18541029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).