[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone

C17H24N2O4 — CID 118780575

IUPAC[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)C3O)c(OCCN)c1
InChIInChI=1S/C17H24N2O4/c1-22-13-4-5-14(15(8-13)23-7-6-18)17(21)19-9-11-2-3-12(10-19)16(11)20/h4-5,8,11-12,16,20H,2-3,6-7,9-10,18H2,1H3/t11-,12+,16?
InChIKeyGFLIAQXQDTXGSF-HBBFGDNQSA-N
MW320.39 g/mol
LogP0.88
Rot. Bonds5

About [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone

[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone (PubChem CID 118780575) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone
PubChem CID118780575
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)C3O)c(OCCN)c1
InChIInChI=1S/C17H24N2O4/c1-22-13-4-5-14(15(8-13)23-7-6-18)17(21)19-9-11-2-3-12(10-19)16(11)20/h4-5,8,11-12,16,20H,2-3,6-7,9-10,18H2,1H3/t11-,12+,16?
InChIKeyGFLIAQXQDTXGSF-HBBFGDNQSA-N
XLogP0.88
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-aminoethoxy)-4-methoxyphenyl]-(azetidin-1-yl)methanone
CID 118773491
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
CID 126448401
(1S,5R)-N-[(2,4-dimethoxyphenyl)methyl]-8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 119071131
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
(3S,4S)-1-[2-(cyclopropylmethoxy)-4-methoxybenzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128988808
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
CID 118777352
(3S,4S)-1-[4-methoxy-2-(3-methylbutoxy)benzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128988778
(3aR,6aR)-5-(cyclopropylmethyl)-2-(2,4-dimethoxybenzoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155876393
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
(1R,5S)-8-hydroxy-N-(4-methoxy-2-methylphenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 118789979
[2-(2-aminoethoxy)-4-methoxyphenyl]-(2-pyridin-3-ylpiperidin-1-yl)methanone
CID 118786072

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone?
The IUPAC name of [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone (CID 118780575) is [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone.
What is the SMILES notation for [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone?
The canonical SMILES for [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone is COc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)C3O)c(OCCN)c1.
What is the InChIKey of [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone?
The InChIKey is GFLIAQXQDTXGSF-HBBFGDNQSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-22-13-4-5-14(15(8-13)23-7-6-18)17(21)19-9-11-2-3-12(10-19)16(11)20/h4-5,8,11-12,16,20H,2-3,6-7,9-10,18H2,1H3/t11-,12+,16?.
What are the key properties of [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone?
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone has a molecular weight of 320.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone is sourced from PubChem (CID 118780575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).