2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one

C20H29BrN2O — CID 119635362

IUPAC2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H29BrN2O/c1-14(2)10-16(11-15-4-3-5-17(21)12-15)20(24)23-9-8-18-6-7-19(13-23)22-18/h3-5,12,14,16,18-19,22H,6-11,13H2,1-2H3
InChIKeyODLVKGAOOGUQII-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.01
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one

2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one (PubChem CID 119635362) has the molecular formula C20H29BrN2O and a molecular weight of 393.37 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
PubChem CID119635362
Molecular FormulaC20H29BrN2O
Molecular Weight393.37 g/mol
Exact Mass392.15
IUPAC Name2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C20H29BrN2O/c1-14(2)10-16(11-15-4-3-5-17(21)12-15)20(24)23-9-8-18-6-7-19(13-23)22-18/h3-5,12,14,16,18-19,22H,6-11,13H2,1-2H3
InChIKeyODLVKGAOOGUQII-UHFFFAOYSA-N
XLogP4.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one with MolForge

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
CID 119635361
2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119560165
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride
CID 119414571
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119647862
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119638893
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 119635458
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one (CID 119635362) is 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one is CC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one?
The InChIKey is ODLVKGAOOGUQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O/c1-14(2)10-16(11-15-4-3-5-17(21)12-15)20(24)23-9-8-18-6-7-19(13-23)22-18/h3-5,12,14,16,18-19,22H,6-11,13H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one?
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one has a molecular weight of 393.37 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one is sourced from PubChem (CID 119635362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).