[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone

C19H22BrN2O2+ — CID 4753847

IUPAC[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
SMILESCOc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O2/c1-24-18-8-7-17(20)13-16(18)14-21-9-11-22(12-10-21)19(23)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyHEGRZOKLHUUKRH-UHFFFAOYSA-O
MW390.30 g/mol
LogP2.00
Rot. Bonds4

About [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone (PubChem CID 4753847) has the molecular formula C19H22BrN2O2+ and a molecular weight of 390.30 g/mol. Its IUPAC name is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
PubChem CID4753847
Molecular FormulaC19H22BrN2O2+
Molecular Weight390.30 g/mol
Exact Mass389.09
IUPAC Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
SMILESCOc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21BrN2O2/c1-24-18-8-7-17(20)13-16(18)14-21-9-11-22(12-10-21)19(23)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3/p+1
InChIKeyHEGRZOKLHUUKRH-UHFFFAOYSA-O
XLogP2.00
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-fluorophenyl)methanone
CID 4753848
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 8597251
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
[4-(3-ethyl-4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 110802032
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 6981994
[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 7405247
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 1131754
(4-benzylpiperazin-4-ium-1-yl)-(2-methoxy-5-methylphenyl)methanone
CID 9041611
naphthalen-1-yl-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7344591

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone (CID 4753847) is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone is COc1ccc(Br)cc1C[NH+]1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
The InChIKey is HEGRZOKLHUUKRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21BrN2O2/c1-24-18-8-7-17(20)13-16(18)14-21-9-11-22(12-10-21)19(23)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3/p+1.
What are the key properties of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone?
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone has a molecular weight of 390.30 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 4753847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).