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

C20H30BrClN2O — CID 119635361

IUPAC2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C20H29BrN2O.ClH/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;1H
InChIKeyCFZQMDDYDZSKQH-UHFFFAOYSA-N
MW429.83 g/mol
LogP4.43
Rot. Bonds5

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

2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride (PubChem CID 119635361) has the molecular formula C20H30BrClN2O and a molecular weight of 429.83 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
PubChem CID119635361
Molecular FormulaC20H30BrClN2O
Molecular Weight429.83 g/mol
Exact Mass428.12
IUPAC Name2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C20H29BrN2O.ClH/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;1H
InChIKeyCFZQMDDYDZSKQH-UHFFFAOYSA-N
XLogP4.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
CID 119635362
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
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-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-1-oxo-3-phenylpropan-2-yl]benzamide;hydrochloride
CID 119635457
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559

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;hydrochloride?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride (CID 119635361) is 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride is CC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride?
The InChIKey is CFZQMDDYDZSKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O.ClH/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;1H.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride?
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride has a molecular weight of 429.83 g/mol, XLogP of 4.43, 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;hydrochloride is sourced from PubChem (CID 119635361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).