[4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate

C28H35BrN2O4 — CID 146881252

IUPAC[4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate
SMILESCCc1ccc(CC(=O)OCC2(C(=O)CCc3ccccc3Br)CCN(C(=O)CNC)CC2)cc1
InChIInChI=1S/C28H35BrN2O4/c1-3-21-8-10-22(11-9-21)18-27(34)35-20-28(14-16-31(17-15-28)26(33)19-30-2)25(32)13-12-23-6-4-5-7-24(23)29/h4-11,30H,3,12-20H2,1-2H3
InChIKeySTLIEYCCEIJXQP-UHFFFAOYSA-N
MW543.50 g/mol
LogP4.13
Rot. Bonds11

About [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate

[4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate (PubChem CID 146881252) has the molecular formula C28H35BrN2O4 and a molecular weight of 543.50 g/mol. Its IUPAC name is [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate.

Molecular Properties

Compound Name[4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate
PubChem CID146881252
Molecular FormulaC28H35BrN2O4
Molecular Weight543.50 g/mol
Exact Mass542.18
IUPAC Name[4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate
SMILESCCc1ccc(CC(=O)OCC2(C(=O)CCc3ccccc3Br)CCN(C(=O)CNC)CC2)cc1
InChIInChI=1S/C28H35BrN2O4/c1-3-21-8-10-22(11-9-21)18-27(34)35-20-28(14-16-31(17-15-28)26(33)19-30-2)25(32)13-12-23-6-4-5-7-24(23)29/h4-11,30H,3,12-20H2,1-2H3
InChIKeySTLIEYCCEIJXQP-UHFFFAOYSA-N
XLogP4.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate?
The IUPAC name of [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate (CID 146881252) is [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate.
What is the SMILES notation for [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate?
The canonical SMILES for [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate is CCc1ccc(CC(=O)OCC2(C(=O)CCc3ccccc3Br)CCN(C(=O)CNC)CC2)cc1.
What is the InChIKey of [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate?
The InChIKey is STLIEYCCEIJXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BrN2O4/c1-3-21-8-10-22(11-9-21)18-27(34)35-20-28(14-16-31(17-15-28)26(33)19-30-2)25(32)13-12-23-6-4-5-7-24(23)29/h4-11,30H,3,12-20H2,1-2H3.
What are the key properties of [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate?
[4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate has a molecular weight of 543.50 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-bromophenyl)propanoyl]-1-[2-(methylamino)acetyl]piperidin-4-yl]methyl 2-(4-ethylphenyl)acetate is sourced from PubChem (CID 146881252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).