[(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone

C20H31N3O2 — CID 110143715

IUPAC[(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1ccccc1C(=O)N1CC[C@H]2NCCCCC[C@H]21
InChIInChI=1S/C20H31N3O2/c1-22(2)14-15-25-19-10-6-5-8-16(19)20(24)23-13-11-17-18(23)9-4-3-7-12-21-17/h5-6,8,10,17-18,21H,3-4,7,9,11-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyFQNXTDQKGAUOAR-QZTJIDSGSA-N
MW345.49 g/mol
LogP2.37
Rot. Bonds5

About [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone

[(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone (PubChem CID 110143715) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
PubChem CID110143715
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name[(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1ccccc1C(=O)N1CC[C@H]2NCCCCC[C@H]21
InChIInChI=1S/C20H31N3O2/c1-22(2)14-15-25-19-10-6-5-8-16(19)20(24)23-13-11-17-18(23)9-4-3-7-12-21-17/h5-6,8,10,17-18,21H,3-4,7,9,11-15H2,1-2H3/t17-,18-/m1/s1
InChIKeyFQNXTDQKGAUOAR-QZTJIDSGSA-N
XLogP2.37
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone with MolForge

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Related Compounds

[2-[2-(dimethylamino)ethoxy]phenyl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119489592
2-[2-(dimethylamino)ethoxy]-N-(2-methylpiperidin-3-yl)benzamide
CID 120576854
1-[2-[2-[cycloheptyl(methyl)amino]ethoxy]phenyl]ethanone
CID 43233074
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone
CID 124688335
(2-iodophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256547
(2-methylsulfanylphenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 79213916
azepan-2-yl-[2-(2-methoxyethoxy)phenyl]methanone
CID 116582652
1-[2-[2-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110136351
2-[2-(dimethylamino)ethoxy]-N-methylbenzamide
CID 69175199
(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950342
(2,3-difluorophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256799
(2-fluoro-3-methylphenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 81477265

Frequently Asked Questions

What is the IUPAC name of [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
The IUPAC name of [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone (CID 110143715) is [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone is CN(C)CCOc1ccccc1C(=O)N1CC[C@H]2NCCCCC[C@H]21.
What is the InChIKey of [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
The InChIKey is FQNXTDQKGAUOAR-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-22(2)14-15-25-19-10-6-5-8-16(19)20(24)23-13-11-17-18(23)9-4-3-7-12-21-17/h5-6,8,10,17-18,21H,3-4,7,9,11-15H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone?
[(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone has a molecular weight of 345.49 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 [(3aR,9aR)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-[2-[2-(dimethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 110143715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).