1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate

C24H36N2O2 — CID 118981331

IUPAC1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate
SMILESNCCCCc1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1
InChIInChI=1S/C24H36N2O2/c25-14-5-2-7-19-8-6-9-21(17-19)24(12-3-1-4-13-24)23(27)28-22-18-26-15-10-20(22)11-16-26/h6,8-9,17,20,22H,1-5,7,10-16,18,25H2
InChIKeyMDYNQNNKSXOTDK-UHFFFAOYSA-N
MW384.56 g/mol
LogP3.81
Rot. Bonds7

About 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate

1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 118981331) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate
PubChem CID118981331
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate
SMILESNCCCCc1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1
InChIInChI=1S/C24H36N2O2/c25-14-5-2-7-19-8-6-9-21(17-19)24(12-3-1-4-13-24)23(27)28-22-18-26-15-10-20(22)11-16-26/h6,8-9,17,20,22H,1-5,7,10-16,18,25H2
InChIKeyMDYNQNNKSXOTDK-UHFFFAOYSA-N
XLogP3.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 53.81
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 1-[3-(3-hydroxypropyl)phenyl]cyclohexane-1-carboxylate
CID 118981198
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate
CID 130446714
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[4-[[6-(hydroxymethyl)pyridine-3-carbonyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
CID 118981195
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-(3-bromophenyl)cyclopentane-1-carboxylate
CID 118981088
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-[[2-chloro-4-(hydroxymethyl)-5-methoxybenzoyl]amino]butyl]phenyl]cyclohexane-1-carboxylate
CID 118981351
3-[3-[1-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]cyclohexyl]phenyl]propyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-3-carboxylate
CID 140811233
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[(2-chloro-4-formyl-5-methoxybenzoyl)-methylamino]propyl]phenyl]cyclohexane-1-carboxylate
CID 130446648
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[3-[[2-(2-chloro-4-formyl-5-methoxyphenoxy)acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate
CID 118981312
1-azabicyclo[2.2.2]octan-3-yl 1-(4-chlorophenyl)cyclobutane-1-carboxylate;hydrochloride
CID 23295071
1-azabicyclo[2.2.2]octan-3-yl 1-naphthalen-1-ylcyclobutane-1-carboxylate
CID 23294964
1-azabicyclo[2.2.2]octan-3-yl 1-[3-[(E)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-enyl]phenyl]cyclohexane-1-carboxylate
CID 130446610
1-azabicyclo[2.2.2]octan-3-yl 1-(4-bromophenyl)cyclobutane-1-carboxylate;hydrochloride
CID 23295014

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate (CID 118981331) is 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate is NCCCCc1cccc(C2(C(=O)OC3CN4CCC3CC4)CCCCC2)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is MDYNQNNKSXOTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c25-14-5-2-7-19-8-6-9-21(17-19)24(12-3-1-4-13-24)23(27)28-22-18-26-15-10-20(22)11-16-26/h6,8-9,17,20,22H,1-5,7,10-16,18,25H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate?
1-azabicyclo[2.2.2]octan-3-yl 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 3.81, 7 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 1-[3-(4-aminobutyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118981331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).