[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone

C20H28N2O — CID 66996802

IUPAC[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C2CC3CCC(C2)N3C(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H28N2O/c1-15-5-7-16(8-6-15)17-13-18-9-10-19(14-17)22(18)20(23)21-11-3-2-4-12-21/h5-8,17-19H,2-4,9-14H2,1H3
InChIKeyILLOHBVRJZBNQS-UHFFFAOYSA-N
MW312.46 g/mol
LogP4.31
Rot. Bonds1

About [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone

[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone (PubChem CID 66996802) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
PubChem CID66996802
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(C2CC3CCC(C2)N3C(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H28N2O/c1-15-5-7-16(8-6-15)17-13-18-9-10-19(14-17)22(18)20(23)21-11-3-2-4-12-21/h5-8,17-19H,2-4,9-14H2,1H3
InChIKeyILLOHBVRJZBNQS-UHFFFAOYSA-N
XLogP4.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
The IUPAC name of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone (CID 66996802) is [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone is Cc1ccc(C2CC3CCC(C2)N3C(=O)N2CCCCC2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
The InChIKey is ILLOHBVRJZBNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-15-5-7-16(8-6-15)17-13-18-9-10-19(14-17)22(18)20(23)21-11-3-2-4-12-21/h5-8,17-19H,2-4,9-14H2,1H3.
What are the key properties of [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone?
[3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone has a molecular weight of 312.46 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 66996802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).