1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one

C18H26N2O — CID 119635908

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H26N2O/c1-13-5-3-4-6-17(13)14(2)11-18(21)20-10-9-15-7-8-16(12-20)19-15/h3-6,14-16,19H,7-12H2,1-2H3
InChIKeyFUPWWPHRDZBUFX-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.84
Rot. Bonds3

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one (PubChem CID 119635908) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
PubChem CID119635908
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1C(C)CC(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C18H26N2O/c1-13-5-3-4-6-17(13)14(2)11-18(21)20-10-9-15-7-8-16(12-20)19-15/h3-6,14-16,19H,7-12H2,1-2H3
InChIKeyFUPWWPHRDZBUFX-UHFFFAOYSA-N
XLogP2.84
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one (CID 119635908) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one is Cc1ccccc1C(C)CC(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one?
The InChIKey is FUPWWPHRDZBUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-13-5-3-4-6-17(13)14(2)11-18(21)20-10-9-15-7-8-16(12-20)19-15/h3-6,14-16,19H,7-12H2,1-2H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 119635908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).