1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one

C20H30N2O — CID 119635935

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C20H30N2O/c1-14(2)16-4-6-17(7-5-16)15(3)12-20(23)22-11-10-18-8-9-19(13-22)21-18/h4-7,14-15,18-19,21H,8-13H2,1-3H3
InChIKeyLQONZHFGIBURMO-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.66
Rot. Bonds4

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one (PubChem CID 119635935) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
PubChem CID119635935
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
SMILESCC(C)c1ccc(C(C)CC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C20H30N2O/c1-14(2)16-4-6-17(7-5-16)15(3)12-20(23)22-11-10-18-8-9-19(13-22)21-18/h4-7,14-15,18-19,21H,8-13H2,1-3H3
InChIKeyLQONZHFGIBURMO-UHFFFAOYSA-N
XLogP3.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methylphenyl)butan-1-one
CID 119635908
1-(3-aminopiperidin-1-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119378198
1-[3-(4-propan-2-ylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 119167632
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3-propan-2-ylphenoxy)ethanone
CID 119639193
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3,5,5-trimethylhexan-1-one
CID 115313983
3-cyclohexyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butan-1-one
CID 119638791
(3R)-3-(4-fluorophenyl)-1-[(3S)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347284
(3R)-3-(4-fluorophenyl)-1-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]butan-1-one
CID 97347286
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)butan-1-one
CID 119645141
1-[3-(4-aminophenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 104502591
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119239576
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one (CID 119635935) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one is CC(C)c1ccc(C(C)CC(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one?
The InChIKey is LQONZHFGIBURMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-14(2)16-4-6-17(7-5-16)15(3)12-20(23)22-11-10-18-8-9-19(13-22)21-18/h4-7,14-15,18-19,21H,8-13H2,1-3H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.66, 4 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-(4-propan-2-ylphenyl)butan-1-one is sourced from PubChem (CID 119635935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).