(4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate

C18H18Br2N2O2 — CID 167316056

IUPAC(4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate
SMILESNc1c(Br)cc(Br)cc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C18H18Br2N2O2/c19-13-10-14(16(21)15(20)11-13)17(23)24-18(6-8-22-9-7-18)12-4-2-1-3-5-12/h1-5,10-11,22H,6-9,21H2
InChIKeyXSUQNKRTQLBQNL-UHFFFAOYSA-N
MW454.16 g/mol
LogP4.23
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate

(4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate (PubChem CID 167316056) has the molecular formula C18H18Br2N2O2 and a molecular weight of 454.16 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate
PubChem CID167316056
Molecular FormulaC18H18Br2N2O2
Molecular Weight454.16 g/mol
Exact Mass451.97
IUPAC Name(4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate
SMILESNc1c(Br)cc(Br)cc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C18H18Br2N2O2/c19-13-10-14(16(21)15(20)11-13)17(23)24-18(6-8-22-9-7-18)12-4-2-1-3-5-12/h1-5,10-11,22H,6-9,21H2
InChIKeyXSUQNKRTQLBQNL-UHFFFAOYSA-N
XLogP4.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate (CID 167316056) is (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate is Nc1c(Br)cc(Br)cc1C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
The InChIKey is XSUQNKRTQLBQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O2/c19-13-10-14(16(21)15(20)11-13)17(23)24-18(6-8-22-9-7-18)12-4-2-1-3-5-12/h1-5,10-11,22H,6-9,21H2.
What are the key properties of (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate?
(4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate has a molecular weight of 454.16 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2-amino-3,5-dibromobenzoate is sourced from PubChem (CID 167316056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).