methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate

C27H37BrN2O3 — CID 44577964

IUPACmethyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C27H37BrN2O3/c1-21(2)27(26(31)33-4,23-8-10-24(28)11-9-23)14-5-15-29-16-18-30(19-17-29)20-22-6-12-25(32-3)13-7-22/h6-13,21H,5,14-20H2,1-4H3
InChIKeyGAOCCMGLJNRQJF-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.12
Rot. Bonds10

About methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate

methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate (PubChem CID 44577964) has the molecular formula C27H37BrN2O3 and a molecular weight of 517.51 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate
PubChem CID44577964
Molecular FormulaC27H37BrN2O3
Molecular Weight517.51 g/mol
Exact Mass516.20
IUPAC Namemethyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C27H37BrN2O3/c1-21(2)27(26(31)33-4,23-8-10-24(28)11-9-23)14-5-15-29-16-18-30(19-17-29)20-22-6-12-25(32-3)13-7-22/h6-13,21H,5,14-20H2,1-4H3
InChIKeyGAOCCMGLJNRQJF-UHFFFAOYSA-N
XLogP5.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate (CID 44577964) is methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate is COC(=O)C(CCCN1CCN(Cc2ccc(OC)cc2)CC1)(c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
The InChIKey is GAOCCMGLJNRQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BrN2O3/c1-21(2)27(26(31)33-4,23-8-10-24(28)11-9-23)14-5-15-29-16-18-30(19-17-29)20-22-6-12-25(32-3)13-7-22/h6-13,21H,5,14-20H2,1-4H3.
What are the key properties of methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate?
methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate has a molecular weight of 517.51 g/mol, XLogP of 5.12, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-5-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-propan-2-ylpentanoate is sourced from PubChem (CID 44577964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).