azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid

C22H31BrN2O6 — CID 2933276

IUPACazepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H29BrN2O2.C2H2O4/c1-25-19-9-8-18(21)13-17(19)15-22-10-6-7-16(14-22)20(24)23-11-4-2-3-5-12-23;3-1(4)2(5)6/h8-9,13,16H,2-7,10-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyDIZXDXOGWHVAJB-UHFFFAOYSA-N
MW499.40 g/mol
LogP3.23
Rot. Bonds4

About azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid

azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (PubChem CID 2933276) has the molecular formula C22H31BrN2O6 and a molecular weight of 499.40 g/mol. Its IUPAC name is azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.

Molecular Properties

Compound Nameazepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
PubChem CID2933276
Molecular FormulaC22H31BrN2O6
Molecular Weight499.40 g/mol
Exact Mass498.14
IUPAC Nameazepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C20H29BrN2O2.C2H2O4/c1-25-19-9-8-18(21)13-17(19)15-22-10-6-7-16(14-22)20(24)23-11-4-2-3-5-12-23;3-1(4)2(5)6/h8-9,13,16H,2-7,10-12,14-15H2,1H3;(H,3,4)(H,5,6)
InChIKeyDIZXDXOGWHVAJB-UHFFFAOYSA-N
XLogP3.23
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 2837920
1-(5-Bromo-2-methoxybenzyl)-4-(1-pyrrolidinyl)piperidine oxalate
CID 2913354
CID 3237703
CID 3237703
[4-(5-Bromo-2-methoxy-benzyl)-piperazin-1-yl]-(3-methoxy-phenyl)-methanone
CID 9549371
[4-[(5-Bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone;oxalic acid
CID 16192709
(1-(2-Methoxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 16682286
(1-(5-Bromo-2-hydroxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone oxalate
CID 24761133
(1-(5-Bromo-2-methoxybenzyl)piperidin-3-yl)(piperidin-1-yl)methanone
CID 3373405
[1-(5-Bromo-2-methoxy-benzyl)-piperidin-3-yl]-piperidin-1-yl-methanone
CID 9551856
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(2-phenylethyl)acetamide;oxalic acid
CID 16196939
[4-(5-Bromo-2-methoxy-benzyl)-piperazin-1-yl]-(3-fluoro-phenyl)-methanone
CID 17366463
1-{[1-(5-Bromo-2-methoxybenzyl)-3-piperidinyl]carbonyl}-4-methylpiperazine
CID 2933825

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The IUPAC name of azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid (CID 2933276) is azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid.
What is the SMILES notation for azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The canonical SMILES for azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is COc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCCCC2)C1.O=C(O)C(=O)O.
What is the InChIKey of azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
The InChIKey is DIZXDXOGWHVAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O2.C2H2O4/c1-25-19-9-8-18(21)13-17(19)15-22-10-6-7-16(14-22)20(24)23-11-4-2-3-5-12-23;3-1(4)2(5)6/h8-9,13,16H,2-7,10-12,14-15H2,1H3;(H,3,4)(H,5,6).
What are the key properties of azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid?
azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid has a molecular weight of 499.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid is sourced from PubChem (CID 2933276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).