1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one

C18H25NO3 — CID 122255237

IUPAC1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2CC(OC)C3)cc1
InChIInChI=1S/C18H25NO3/c1-21-16-8-3-13(4-9-16)5-10-18(20)19-14-6-7-15(19)12-17(11-14)22-2/h3-4,8-9,14-15,17H,5-7,10-12H2,1-2H3
InChIKeyPRWJSFNZGZPQQO-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.80
Rot. Bonds5

About 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one

1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 122255237) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID122255237
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2CC(OC)C3)cc1
InChIInChI=1S/C18H25NO3/c1-21-16-8-3-13(4-9-16)5-10-18(20)19-14-6-7-15(19)12-17(11-14)22-2/h3-4,8-9,14-15,17H,5-7,10-12H2,1-2H3
InChIKeyPRWJSFNZGZPQQO-UHFFFAOYSA-N
XLogP2.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one
CID 80670264
3-(4-methoxyphenyl)-1-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 95985961
3-(4-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121185911
4-fluoro-N-[(1R,5S)-8-[3-(4-methoxyphenyl)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 91912162
1-[(2S,4S)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 154740365
1-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-2-(4-methoxyphenyl)ethanone
CID 61234245
2-(4-fluorophenyl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255205
3-(4-methoxyphenyl)-1-[4-[3-(4-methoxyphenyl)propanoyl]-2,5-dimethylpiperazin-1-yl]propan-1-one
CID 4229113
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one
CID 122255246
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one (CID 122255237) is 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2C3CCC2CC(OC)C3)cc1.
What is the InChIKey of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is PRWJSFNZGZPQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-21-16-8-3-13(4-9-16)5-10-18(20)19-14-6-7-15(19)12-17(11-14)22-2/h3-4,8-9,14-15,17H,5-7,10-12H2,1-2H3.
What are the key properties of 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 303.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 122255237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).