(4-phenylpiperidin-4-yl) 7-bromoheptanoate

C18H26BrNO2 — CID 167314725

IUPAC(4-phenylpiperidin-4-yl) 7-bromoheptanoate
SMILESO=C(CCCCCCBr)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C18H26BrNO2/c19-13-7-2-1-6-10-17(21)22-18(11-14-20-15-12-18)16-8-4-3-5-9-16/h3-5,8-9,20H,1-2,6-7,10-15H2
InChIKeyNEUGGODYADATRV-UHFFFAOYSA-N
MW368.32 g/mol
LogP4.15
Rot. Bonds8

About (4-phenylpiperidin-4-yl) 7-bromoheptanoate

(4-phenylpiperidin-4-yl) 7-bromoheptanoate (PubChem CID 167314725) has the molecular formula C18H26BrNO2 and a molecular weight of 368.32 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 7-bromoheptanoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 7-bromoheptanoate
PubChem CID167314725
Molecular FormulaC18H26BrNO2
Molecular Weight368.32 g/mol
Exact Mass367.11
IUPAC Name(4-phenylpiperidin-4-yl) 7-bromoheptanoate
SMILESO=C(CCCCCCBr)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C18H26BrNO2/c19-13-7-2-1-6-10-17(21)22-18(11-14-20-15-12-18)16-8-4-3-5-9-16/h3-5,8-9,20H,1-2,6-7,10-15H2
InChIKeyNEUGGODYADATRV-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 7-bromoheptanoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 7-bromoheptanoate (CID 167314725) is (4-phenylpiperidin-4-yl) 7-bromoheptanoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 7-bromoheptanoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 7-bromoheptanoate is O=C(CCCCCCBr)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 7-bromoheptanoate?
The InChIKey is NEUGGODYADATRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO2/c19-13-7-2-1-6-10-17(21)22-18(11-14-20-15-12-18)16-8-4-3-5-9-16/h3-5,8-9,20H,1-2,6-7,10-15H2.
What are the key properties of (4-phenylpiperidin-4-yl) 7-bromoheptanoate?
(4-phenylpiperidin-4-yl) 7-bromoheptanoate has a molecular weight of 368.32 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 7-bromoheptanoate is sourced from PubChem (CID 167314725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).