2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride

C18H28BrClN2O — CID 119414571

IUPAC2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C18H27BrN2O.ClH/c1-14(2)11-16(12-15-5-3-6-17(19)13-15)18(22)21-9-4-7-20-8-10-21;/h3,5-6,13-14,16,20H,4,7-12H2,1-2H3;1H
InChIKeyVNCBJJHTHZGROF-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.90
Rot. Bonds5

About 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride

2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride (PubChem CID 119414571) has the molecular formula C18H28BrClN2O and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride
PubChem CID119414571
Molecular FormulaC18H28BrClN2O
Molecular Weight403.79 g/mol
Exact Mass402.11
IUPAC Name2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride
SMILESCC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCCNCC1.Cl
InChIInChI=1S/C18H27BrN2O.ClH/c1-14(2)11-16(12-15-5-3-6-17(19)13-15)18(22)21-9-4-7-20-8-10-21;/h3,5-6,13-14,16,20H,4,7-12H2,1-2H3;1H
InChIKeyVNCBJJHTHZGROF-UHFFFAOYSA-N
XLogP3.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methoxybutan-1-one
CID 119417559
2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119560165
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]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one
CID 119635362
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
3-(3-bromophenyl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402089
1-[1-(3-bromophenyl)propan-2-yl]piperazine
CID 82024249
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119418218
2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119647862
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride (CID 119414571) is 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride is CC(C)CC(Cc1cccc(Br)c1)C(=O)N1CCCNCC1.Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride?
The InChIKey is VNCBJJHTHZGROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O.ClH/c1-14(2)11-16(12-15-5-3-6-17(19)13-15)18(22)21-9-4-7-20-8-10-21;/h3,5-6,13-14,16,20H,4,7-12H2,1-2H3;1H.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride?
2-[(3-bromophenyl)methyl]-1-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride has a molecular weight of 403.79 g/mol, XLogP of 3.90, 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-(1,4-diazepan-1-yl)-4-methylpentan-1-one;hydrochloride is sourced from PubChem (CID 119414571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).