[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone

C18H26N2O2 — CID 77094453

IUPAC[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
SMILESCN(CCO)c1ccc(C(=O)N2C[C@@H]3CCC[C@H](C3)C2)cc1
InChIInChI=1S/C18H26N2O2/c1-19(9-10-21)17-7-5-16(6-8-17)18(22)20-12-14-3-2-4-15(11-14)13-20/h5-8,14-15,21H,2-4,9-13H2,1H3/t14-,15-/m1/s1
InChIKeyKYZZKUYDVIXXPJ-HUUCEWRRSA-N
MW302.42 g/mol
LogP2.38
Rot. Bonds4

About [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone

[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone (PubChem CID 77094453) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone.

Molecular Properties

Compound Name[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
PubChem CID77094453
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
SMILESCN(CCO)c1ccc(C(=O)N2C[C@@H]3CCC[C@H](C3)C2)cc1
InChIInChI=1S/C18H26N2O2/c1-19(9-10-21)17-7-5-16(6-8-17)18(22)20-12-14-3-2-4-15(11-14)13-20/h5-8,14-15,21H,2-4,9-13H2,1H3/t14-,15-/m1/s1
InChIKeyKYZZKUYDVIXXPJ-HUUCEWRRSA-N
XLogP2.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone with MolForge

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Related Compounds

[4-(dimethylamino)azepan-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
CID 77086648
[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97135817
[3-(2-ethylphenoxy)azetidin-1-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone
CID 72899316
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 90653096
(3-aminopiperidin-1-yl)-[4-[methyl(propyl)amino]phenyl]methanone
CID 119381942
[4-(ethylaminomethyl)piperidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone
CID 119648502
[4-(methylamino)piperidin-1-yl]-[4-[methyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 119564141
[4-[2-hydroxyethyl(methyl)amino]phenyl]-[(2S)-2-(2-pyridin-2-ylethyl)piperidin-1-yl]methanone
CID 99932008
[4-(dimethylamino)phenyl]-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662268
(4-aminopiperidin-1-yl)-[4-[butyl(methyl)amino]phenyl]methanone;dihydrochloride
CID 119374740
3-azabicyclo[3.3.1]nonan-3-yl-(2-bromo-4-pyridinyl)methanone
CID 114196387
2-(dimethylamino)-2-ethyl-1-[4-[2-hydroxyethyl(methyl)amino]phenyl]butan-1-one
CID 143086389

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
The IUPAC name of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone (CID 77094453) is [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone.
What is the SMILES notation for [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
The canonical SMILES for [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone is CN(CCO)c1ccc(C(=O)N2C[C@@H]3CCC[C@H](C3)C2)cc1.
What is the InChIKey of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
The InChIKey is KYZZKUYDVIXXPJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-19(9-10-21)17-7-5-16(6-8-17)18(22)20-12-14-3-2-4-15(11-14)13-20/h5-8,14-15,21H,2-4,9-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone?
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone has a molecular weight of 302.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[4-[2-hydroxyethyl(methyl)amino]phenyl]methanone is sourced from PubChem (CID 77094453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).