1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone

C21H25NO — CID 171948945

IUPAC1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone
SMILESCN1C2CCCC1CC(C(=O)Cc1cccc3ccccc13)C2
InChIInChI=1S/C21H25NO/c1-22-18-9-5-10-19(22)13-17(12-18)21(23)14-16-8-4-7-15-6-2-3-11-20(15)16/h2-4,6-8,11,17-19H,5,9-10,12-14H2,1H3
InChIKeySRSRAWONGXFVKL-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.21
Rot. Bonds3

About 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone

1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone (PubChem CID 171948945) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone.

Molecular Properties

Compound Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone
PubChem CID171948945
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone
SMILESCN1C2CCCC1CC(C(=O)Cc1cccc3ccccc13)C2
InChIInChI=1S/C21H25NO/c1-22-18-9-5-10-19(22)13-17(12-18)21(23)14-16-8-4-7-15-6-2-3-11-20(15)16/h2-4,6-8,11,17-19H,5,9-10,12-14H2,1H3
InChIKeySRSRAWONGXFVKL-UHFFFAOYSA-N
XLogP4.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-oxoethyl]benzonitrile
CID 171946569
1-(3,5-dimethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 105105139
2-(2-methoxyphenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 115997761
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-naphthalen-1-ylmethanone
CID 115997804
1-(3,4-dimethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 105105273
(2-ethylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944562
2-[2-(difluoromethoxy)phenyl]-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 171949110
2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 115997800
1-(4-ethylcyclohexyl)-2-naphthalen-1-ylethanone
CID 65393715
1-(2-methylcyclopropyl)-2-naphthalen-1-ylethanone
CID 61055472
1-(1-benzylpiperidin-4-yl)-2-naphthalen-1-ylethanone
CID 22247948
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone?
The IUPAC name of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone (CID 171948945) is 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone.
What is the SMILES notation for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone?
The canonical SMILES for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone is CN1C2CCCC1CC(C(=O)Cc1cccc3ccccc13)C2.
What is the InChIKey of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone?
The InChIKey is SRSRAWONGXFVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-22-18-9-5-10-19(22)13-17(12-18)21(23)14-16-8-4-7-15-6-2-3-11-20(15)16/h2-4,6-8,11,17-19H,5,9-10,12-14H2,1H3.
What are the key properties of 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone?
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone has a molecular weight of 307.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-naphthalen-1-ylethanone is sourced from PubChem (CID 171948945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).