4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid

C19H27BrN2O5 — CID 2845306

IUPAC4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc(Br)cc1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H25BrN2O.C2H2O4/c18-15-4-5-17(21)14(12-15)13-19-10-6-16(7-11-19)20-8-2-1-3-9-20;3-1(4)2(5)6/h4-5,12,16,21H,1-3,6-11,13H2;(H,3,4)(H,5,6)
InChIKeyXJOLGQFIEMTDOS-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.76
Rot. Bonds3

About 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid

4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid (PubChem CID 2845306) has the molecular formula C19H27BrN2O5 and a molecular weight of 443.34 g/mol. Its IUPAC name is 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid
PubChem CID2845306
Molecular FormulaC19H27BrN2O5
Molecular Weight443.34 g/mol
Exact Mass442.11
IUPAC Name4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid
SMILESO=C(O)C(=O)O.Oc1ccc(Br)cc1CN1CCC(N2CCCCC2)CC1
InChIInChI=1S/C17H25BrN2O.C2H2O4/c18-15-4-5-17(21)14(12-15)13-19-10-6-16(7-11-19)20-8-2-1-3-9-20;3-1(4)2(5)6/h4-5,12,16,21H,1-3,6-11,13H2;(H,3,4)(H,5,6)
InChIKeyXJOLGQFIEMTDOS-UHFFFAOYSA-N
XLogP2.76
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid?
The IUPAC name of 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid (CID 2845306) is 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid.
What is the SMILES notation for 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid?
The canonical SMILES for 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid is O=C(O)C(=O)O.Oc1ccc(Br)cc1CN1CCC(N2CCCCC2)CC1.
What is the InChIKey of 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid?
The InChIKey is XJOLGQFIEMTDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O.C2H2O4/c18-15-4-5-17(21)14(12-15)13-19-10-6-16(7-11-19)20-8-2-1-3-9-20;3-1(4)2(5)6/h4-5,12,16,21H,1-3,6-11,13H2;(H,3,4)(H,5,6).
What are the key properties of 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid?
4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid has a molecular weight of 443.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenol;oxalic acid is sourced from PubChem (CID 2845306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).