1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one

C25H31NO2 — CID 171949164

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
SMILESO=C(CCCOCc1ccccc1)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H31NO2/c27-25(12-7-15-28-19-21-10-5-2-6-11-21)22-16-23-13-14-24(17-22)26(23)18-20-8-3-1-4-9-20/h1-6,8-11,22-24H,7,12-19H2
InChIKeyMEBAASFUIVDGEA-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.00
Rot. Bonds9

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one (PubChem CID 171949164) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
PubChem CID171949164
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
SMILESO=C(CCCOCc1ccccc1)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H31NO2/c27-25(12-7-15-28-19-21-10-5-2-6-11-21)22-16-23-13-14-24(17-22)26(23)18-20-8-3-1-4-9-20/h1-6,8-11,22-24H,7,12-19H2
InChIKeyMEBAASFUIVDGEA-UHFFFAOYSA-N
XLogP5.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
CID 171938575
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
CID 171948471
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-ethoxypropan-1-one
CID 171938469
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4-[tert-butyl(dimethyl)silyl]oxybutan-1-one
CID 171948430
1-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)nonan-1-one
CID 171945356
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
benzyl 3-hexanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938598
6-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-6-oxohexanenitrile
CID 171937813
benzyl 3-heptanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937944

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one (CID 171949164) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one is O=C(CCCOCc1ccccc1)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one?
The InChIKey is MEBAASFUIVDGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c27-25(12-7-15-28-19-21-10-5-2-6-11-21)22-16-23-13-14-24(17-22)26(23)18-20-8-3-1-4-9-20/h1-6,8-11,22-24H,7,12-19H2.
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one has a molecular weight of 377.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 171949164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).