[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate

C24H35N5O4 — CID 172854361

IUPAC[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate
SMILESCCCCNC(=O)N(C)C1C2CCC1CN(C[C@@H](COc1ccc(C#N)cc1)OC(N)=O)C2
InChIInChI=1S/C24H35N5O4/c1-3-4-11-27-24(31)28(2)22-18-7-8-19(22)14-29(13-18)15-21(33-23(26)30)16-32-20-9-5-17(12-25)6-10-20/h5-6,9-10,18-19,21-22H,3-4,7-8,11,13-16H2,1-2H3,(H2,26,30)(H,27,31)/t18?,19?,21-,22?/m0/s1
InChIKeyYMNRUJAFZMOXIH-UWBXQEPYSA-N
MW457.58 g/mol
LogP2.55
Rot. Bonds10

About [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate

[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate (PubChem CID 172854361) has the molecular formula C24H35N5O4 and a molecular weight of 457.58 g/mol. Its IUPAC name is [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate
PubChem CID172854361
Molecular FormulaC24H35N5O4
Molecular Weight457.58 g/mol
Exact Mass457.27
IUPAC Name[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate
SMILESCCCCNC(=O)N(C)C1C2CCC1CN(C[C@@H](COc1ccc(C#N)cc1)OC(N)=O)C2
InChIInChI=1S/C24H35N5O4/c1-3-4-11-27-24(31)28(2)22-18-7-8-19(22)14-29(13-18)15-21(33-23(26)30)16-32-20-9-5-17(12-25)6-10-20/h5-6,9-10,18-19,21-22H,3-4,7-8,11,13-16H2,1-2H3,(H2,26,30)(H,27,31)/t18?,19?,21-,22?/m0/s1
InChIKeyYMNRUJAFZMOXIH-UWBXQEPYSA-N
XLogP2.55
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 52.55
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

1-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenyl)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-3-hexyl-1-methylurea
CID 172831021
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-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-2-methoxy-N-methylacetamide
CID 18540927
N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N,2-dimethylpropanamide
CID 18540917
[1-(4-cyanophenoxy)-3-(7-ethylsulfonyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl] N-tert-butylcarbamate
CID 142659642
N-butyl-8-[2-(4-cyanophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235678
2-cyanopropan-2-yl N-[3-[2-(4-cyanophenoxy)ethyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylcarbamate
CID 18541029
N-[3-[3-(4-cyanophenoxy)-2-hydroxypropyl]-3-azabicyclo[3.2.1]octan-8-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 18540923
[2-(butylamino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140972
8-[2-amino-4-(4-cyanophenoxy)butyl]-N-propyl-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
CID 22235599
N-[3-[4-(4-cyanophenyl)-4-(3,4-dimethoxyphenoxy)butyl]-3-azabicyclo[3.2.1]octan-8-yl]-N-methylbutane-1-sulfonamide
CID 18541056
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate (CID 172854361) is [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate is CCCCNC(=O)N(C)C1C2CCC1CN(C[C@@H](COc1ccc(C#N)cc1)OC(N)=O)C2.
What is the InChIKey of [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate?
The InChIKey is YMNRUJAFZMOXIH-UWBXQEPYSA-N. The full InChI is InChI=1S/C24H35N5O4/c1-3-4-11-27-24(31)28(2)22-18-7-8-19(22)14-29(13-18)15-21(33-23(26)30)16-32-20-9-5-17(12-25)6-10-20/h5-6,9-10,18-19,21-22H,3-4,7-8,11,13-16H2,1-2H3,(H2,26,30)(H,27,31)/t18?,19?,21-,22?/m0/s1.
What are the key properties of [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate?
[(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate has a molecular weight of 457.58 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[8-[butylcarbamoyl(methyl)amino]-3-azabicyclo[3.2.1]octan-3-yl]-3-(4-cyanophenoxy)propan-2-yl] carbamate is sourced from PubChem (CID 172854361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).