3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate

C21H23N2O2- — CID 140816513

IUPAC3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate
SMILESO=C([O-])c1cccc(NC2C3CCC2CN(Cc2ccccc2)C3)c1
InChIInChI=1S/C21H24N2O2/c24-21(25)16-7-4-8-19(11-16)22-20-17-9-10-18(20)14-23(13-17)12-15-5-2-1-3-6-15/h1-8,11,17-18,20,22H,9-10,12-14H2,(H,24,25)/p-1
InChIKeyUYBXPYOCLDLPCB-UHFFFAOYSA-M
MW335.43 g/mol
LogP2.37
Rot. Bonds5

About 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate

3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate (PubChem CID 140816513) has the molecular formula C21H23N2O2- and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate.

Molecular Properties

Compound Name3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate
PubChem CID140816513
Molecular FormulaC21H23N2O2-
Molecular Weight335.43 g/mol
Exact Mass335.18
IUPAC Name3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate
SMILESO=C([O-])c1cccc(NC2C3CCC2CN(Cc2ccccc2)C3)c1
InChIInChI=1S/C21H24N2O2/c24-21(25)16-7-4-8-19(11-16)22-20-17-9-10-18(20)14-23(13-17)12-15-5-2-1-3-6-15/h1-8,11,17-18,20,22H,9-10,12-14H2,(H,24,25)/p-1
InChIKeyUYBXPYOCLDLPCB-UHFFFAOYSA-M
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate with MolForge

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Related Compounds

3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(4-benzyl-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl)-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 154842430
(1S,5S)-3-benzyl-3-azabicyclo[3.1.1]heptane-6-carboxylic acid
CID 98105075
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
3-[[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]methyl]-N-phenylbenzamide
CID 146143912
(3R,4R)-4-anilino-1-benzylpyrrolidin-3-ol
CID 59394921
N-[3-[[(3R,4S)-1-benzyl-3-methylpiperidin-4-yl]amino]phenyl]acetamide
CID 68964157
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
N-(1-benzylpiperidin-4-yl)-3-(carbamoylamino)benzamide
CID 29206704
(2S)-N-[(3aS,4S,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-(3-benzoylphenyl)propanamide
CID 46213430

Frequently Asked Questions

What is the IUPAC name of 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate?
The IUPAC name of 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate (CID 140816513) is 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate.
What is the SMILES notation for 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate?
The canonical SMILES for 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate is O=C([O-])c1cccc(NC2C3CCC2CN(Cc2ccccc2)C3)c1.
What is the InChIKey of 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate?
The InChIKey is UYBXPYOCLDLPCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N2O2/c24-21(25)16-7-4-8-19(11-16)22-20-17-9-10-18(20)14-23(13-17)12-15-5-2-1-3-6-15/h1-8,11,17-18,20,22H,9-10,12-14H2,(H,24,25)/p-1.
What are the key properties of 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate?
3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate has a molecular weight of 335.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl)amino]benzoate is sourced from PubChem (CID 140816513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).