[1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

C20H27BrN2O5 — CID 662077

IUPAC[1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2O.C2H2O4/c19-17-9-3-2-7-15(17)13-20-10-6-8-16(14-20)18(22)21-11-4-1-5-12-21;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyKDHWJIZPEPVKQD-UHFFFAOYSA-N
MW455.35 g/mol
LogP2.83
Rot. Bonds3

About [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid

[1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (PubChem CID 662077) has the molecular formula C20H27BrN2O5 and a molecular weight of 455.35 g/mol. Its IUPAC name is [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
PubChem CID662077
Molecular FormulaC20H27BrN2O5
Molecular Weight455.35 g/mol
Exact Mass454.11
IUPAC Name[1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid
SMILESO=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2O.C2H2O4/c19-17-9-3-2-7-15(17)13-20-10-6-8-16(14-20)18(22)21-11-4-1-5-12-21;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6)
InChIKeyKDHWJIZPEPVKQD-UHFFFAOYSA-N
XLogP2.83
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid (CID 662077) is [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is O=C(C1CCCN(Cc2ccccc2Br)C1)N1CCCCC1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
The InChIKey is KDHWJIZPEPVKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O.C2H2O4/c19-17-9-3-2-7-15(17)13-20-10-6-8-16(14-20)18(22)21-11-4-1-5-12-21;3-1(4)2(5)6/h2-3,7,9,16H,1,4-6,8,10-14H2;(H,3,4)(H,5,6).
What are the key properties of [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid?
[1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid has a molecular weight of 455.35 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 662077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).