1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone

C21H23NO2 — CID 138381944

IUPAC1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone
SMILESCC12CC1CN(C(=O)Cc1ccccc1OCc1ccccc1)C2
InChIInChI=1S/C21H23NO2/c1-21-12-18(21)13-22(15-21)20(23)11-17-9-5-6-10-19(17)24-14-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3
InChIKeyXONMUAWNTNIUPC-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.68
Rot. Bonds5

About 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone

1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone (PubChem CID 138381944) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone
PubChem CID138381944
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone
SMILESCC12CC1CN(C(=O)Cc1ccccc1OCc1ccccc1)C2
InChIInChI=1S/C21H23NO2/c1-21-12-18(21)13-22(15-21)20(23)11-17-9-5-6-10-19(17)24-14-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3
InChIKeyXONMUAWNTNIUPC-UHFFFAOYSA-N
XLogP3.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 154812092
2-methyl-1-[2-(2-phenylmethoxyphenyl)acetyl]azetidine-2-carboxylic acid
CID 70557001
1-[4-(3-hydroxyazetidin-1-yl)piperidin-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 157011084
1-(4-cyclohexylpiperazin-1-yl)-2-(2-phenylmethoxyphenyl)ethanone
CID 18456376
(3aS,6aS)-5-[2-(2-phenylmethoxyphenyl)acetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146039073
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853
4-methyl-9-[2-(2-phenylmethoxyphenyl)acetyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 138381768
2-(2-phenylmethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)ethanone
CID 18456201
(6R,11S)-11-hydroxy-8-[2-(2-phenylmethoxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 165419324
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
1-[7-(2-fluorophenyl)-7-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 67660598
2-[4-[2-(2-phenylmethoxyphenyl)acetyl]morpholin-3-yl]acetic acid
CID 56915525

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone (CID 138381944) is 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone is CC12CC1CN(C(=O)Cc1ccccc1OCc1ccccc1)C2.
What is the InChIKey of 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone?
The InChIKey is XONMUAWNTNIUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21-12-18(21)13-22(15-21)20(23)11-17-9-5-6-10-19(17)24-14-16-7-3-2-4-8-16/h2-10,18H,11-15H2,1H3.
What are the key properties of 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone?
1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone has a molecular weight of 321.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 138381944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).