1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione

C21H30N2O2 — CID 119637490

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C21H30N2O2/c1-15(2)13-16-3-5-17(6-4-16)20(24)9-10-21(25)23-12-11-18-7-8-19(14-23)22-18/h3-6,15,18-19,22H,7-14H2,1-2H3
InChIKeyOXVZBIGHNRRLQB-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.20
Rot. Bonds6

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione (PubChem CID 119637490) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
PubChem CID119637490
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
SMILESCC(C)Cc1ccc(C(=O)CCC(=O)N2CCC3CCC(C2)N3)cc1
InChIInChI=1S/C21H30N2O2/c1-15(2)13-16-3-5-17(6-4-16)20(24)9-10-21(25)23-12-11-18-7-8-19(14-23)22-18/h3-6,15,18-19,22H,7-14H2,1-2H3
InChIKeyOXVZBIGHNRRLQB-UHFFFAOYSA-N
XLogP3.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione with MolForge

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Related Compounds

1-(3-hydroxypiperidin-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 110890167
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119639024
1-(1,4-diazepan-1-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119416709
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689729
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 55689728
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119635722
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione;hydrochloride
CID 119633025
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-propan-2-ylphenyl)butan-1-one
CID 119635935
N-[[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]-N,2-dimethylpropanamide
CID 119637144
1-[4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55690688

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione (CID 119637490) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione is CC(C)Cc1ccc(C(=O)CCC(=O)N2CCC3CCC(C2)N3)cc1.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
The InChIKey is OXVZBIGHNRRLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-15(2)13-16-3-5-17(6-4-16)20(24)9-10-21(25)23-12-11-18-7-8-19(14-23)22-18/h3-6,15,18-19,22H,7-14H2,1-2H3.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione has a molecular weight of 342.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 119637490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).