1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one

C20H29BrN2O3 — CID 55921996

IUPAC1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1Br
InChIInChI=1S/C20H29BrN2O3/c1-15(2)4-8-19(24)22-10-12-23(13-11-22)20(25)9-6-16-5-7-18(26-3)17(21)14-16/h5,7,14-15H,4,6,8-13H2,1-3H3
InChIKeyLMYXZTJCIPCREW-UHFFFAOYSA-N
MW425.37 g/mol
LogP3.50
Rot. Bonds7

About 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one

1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 55921996) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID55921996
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Name1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1Br
InChIInChI=1S/C20H29BrN2O3/c1-15(2)4-8-19(24)22-10-12-23(13-11-22)20(25)9-6-16-5-7-18(26-3)17(21)14-16/h5,7,14-15H,4,6,8-13H2,1-3H3
InChIKeyLMYXZTJCIPCREW-UHFFFAOYSA-N
XLogP3.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
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3-(3-bromo-4-methoxyphenyl)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]propan-1-one
CID 86958356
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
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CID 38492414
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
CID 90593814
3-(3-bromo-4-methoxyphenyl)-1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]propan-1-one
CID 97427247
3-[(3R)-1-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperidin-3-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one (CID 55921996) is 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one is COc1ccc(CCC(=O)N2CCN(C(=O)CCC(C)C)CC2)cc1Br.
What is the InChIKey of 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is LMYXZTJCIPCREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O3/c1-15(2)4-8-19(24)22-10-12-23(13-11-22)20(25)9-6-16-5-7-18(26-3)17(21)14-16/h5,7,14-15H,4,6,8-13H2,1-3H3.
What are the key properties of 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one?
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 425.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 55921996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).