[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone

C22H26N2O2 — CID 50980976

IUPAC[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
SMILESCc1ccc(CNc2cccc(C(=O)N3[C@@H]4CC[C@H]3CC(O)C4)c2)cc1
InChIInChI=1S/C22H26N2O2/c1-15-5-7-16(8-6-15)14-23-18-4-2-3-17(11-18)22(26)24-19-9-10-20(24)13-21(25)12-19/h2-8,11,19-21,23,25H,9-10,12-14H2,1H3/t19-,20+,21?
InChIKeySZSBFJZIECEHBM-WCRBZPEASA-N
MW350.46 g/mol
LogP3.74
Rot. Bonds4

About [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone

[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone (PubChem CID 50980976) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone.

Molecular Properties

Compound Name[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
PubChem CID50980976
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
SMILESCc1ccc(CNc2cccc(C(=O)N3[C@@H]4CC[C@H]3CC(O)C4)c2)cc1
InChIInChI=1S/C22H26N2O2/c1-15-5-7-16(8-6-15)14-23-18-4-2-3-17(11-18)22(26)24-19-9-10-20(24)13-21(25)12-19/h2-8,11,19-21,23,25H,9-10,12-14H2,1H3/t19-,20+,21?
InChIKeySZSBFJZIECEHBM-WCRBZPEASA-N
XLogP3.74
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone with MolForge

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Related Compounds

[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 94610252
[3-(dimethylamino)phenyl]-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 63762514
[3-[(3-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone
CID 166614914
4-[[3-[(4-methylphenyl)methylamino]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 162638258
3-[(4-methylphenyl)methylamino]-N-propylbenzamide
CID 43675970
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(methylamino)phenyl]methanone
CID 55237037
N-[3-[3-[[3-[[5-tert-butyl-2-(4-methylphenyl)-6-oxo-2,5-dihydro-1H-pyrazin-3-yl]carbamoylamino]phenyl]methyl]-8-azabicyclo[3.2.1]octane-8-carbonyl]phenyl]acetamide
CID 91601565
(4-bromo-3-methylphenyl)-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 112705964
N-[3-[(4-methylphenyl)methylamino]phenyl]propanamide
CID 28661898
N-cyclopropyl-3-[(3-methylphenyl)methylamino]benzamide
CID 28658973
4-[(3-methylanilino)methyl]benzamide
CID 28564307
4-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)-1-methylpyridin-2-one
CID 55243953

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
The IUPAC name of [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone (CID 50980976) is [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone.
What is the SMILES notation for [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
The canonical SMILES for [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone is Cc1ccc(CNc2cccc(C(=O)N3[C@@H]4CC[C@H]3CC(O)C4)c2)cc1.
What is the InChIKey of [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
The InChIKey is SZSBFJZIECEHBM-WCRBZPEASA-N. The full InChI is InChI=1S/C22H26N2O2/c1-15-5-7-16(8-6-15)14-23-18-4-2-3-17(11-18)22(26)24-19-9-10-20(24)13-21(25)12-19/h2-8,11,19-21,23,25H,9-10,12-14H2,1H3/t19-,20+,21?.
What are the key properties of [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone?
[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone has a molecular weight of 350.46 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-[3-[(4-methylphenyl)methylamino]phenyl]methanone is sourced from PubChem (CID 50980976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).