1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid

C27H36N2O4 — CID 118254805

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid
SMILESCOCCOCc1ccc(-c2cccc(C(C)(C)N(C(=O)O)C3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C27H36N2O4/c1-27(2,29(26(30)31)25-18-28-13-11-22(25)12-14-28)24-6-4-5-23(17-24)21-9-7-20(8-10-21)19-33-16-15-32-3/h4-10,17,22,25H,11-16,18-19H2,1-3H3,(H,30,31)
InChIKeyBTAWAIRGFDEHQQ-UHFFFAOYSA-N
MW452.60 g/mol
LogP4.83
Rot. Bonds9

About 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid (PubChem CID 118254805) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid
PubChem CID118254805
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid
SMILESCOCCOCc1ccc(-c2cccc(C(C)(C)N(C(=O)O)C3CN4CCC3CC4)c2)cc1
InChIInChI=1S/C27H36N2O4/c1-27(2,29(26(30)31)25-18-28-13-11-22(25)12-14-28)24-6-4-5-23(17-24)21-9-7-20(8-10-21)19-33-16-15-32-3/h4-10,17,22,25H,11-16,18-19H2,1-3H3,(H,30,31)
InChIKeyBTAWAIRGFDEHQQ-UHFFFAOYSA-N
XLogP4.83
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl-[3-[4-(4-fluorophenyl)phenyl]pentan-3-yl]carbamic acid
CID 90386085
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-[6-(4-tert-butylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamic acid
CID 174226651
benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzylcarbamate
CID 175103285
3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane
CID 140968548
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[(S)-[3-[(4-bromophenyl)methoxy]phenyl]-phenylmethyl]carbamic acid
CID 90200763
1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid
CID 118871778
1-azabicyclo[2.2.2]octan-3-yl-[(1S)-6-[4-(methoxymethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamic acid
CID 175568848
1-[4-[4-(2-methoxyethoxymethyl)phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90046930
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-(3-hydroxypropyl)-2-phenylphenyl]carbamic acid
CID 118513242
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate
CID 175830411
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172734707
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-diethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766900

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid (CID 118254805) is 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid is COCCOCc1ccc(-c2cccc(C(C)(C)N(C(=O)O)C3CN4CCC3CC4)c2)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid?
The InChIKey is BTAWAIRGFDEHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-27(2,29(26(30)31)25-18-28-13-11-22(25)12-14-28)24-6-4-5-23(17-24)21-9-7-20(8-10-21)19-33-16-15-32-3/h4-10,17,22,25H,11-16,18-19H2,1-3H3,(H,30,31).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid?
1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid has a molecular weight of 452.60 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[2-[3-[4-(2-methoxyethoxymethyl)phenyl]phenyl]propan-2-yl]carbamic acid is sourced from PubChem (CID 118254805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).