1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid

C19H27BrN2O5 — CID 2913354

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCC(N2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25BrN2O.C2H2O4/c1-21-17-5-4-15(18)12-14(17)13-19-10-6-16(7-11-19)20-8-2-3-9-20;3-1(4)2(5)6/h4-5,12,16H,2-3,6-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyCAJXTGHSDUZHNJ-UHFFFAOYSA-N
MW443.34 g/mol
LogP2.67
Rot. Bonds4

About 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid

1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid (PubChem CID 2913354) has the molecular formula C19H27BrN2O5 and a molecular weight of 443.34 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid
PubChem CID2913354
Molecular FormulaC19H27BrN2O5
Molecular Weight443.34 g/mol
Exact Mass442.11
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCC(N2CCCC2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25BrN2O.C2H2O4/c1-21-17-5-4-15(18)12-14(17)13-19-10-6-16(7-11-19)20-8-2-3-9-20;3-1(4)2(5)6/h4-5,12,16H,2-3,6-11,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyCAJXTGHSDUZHNJ-UHFFFAOYSA-N
XLogP2.67
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-Bromo-2-methylphenoxy)ethyl]pyrrolidine oxalate
CID 2923008
1-[4-(4-Bromo-2-methylphenoxy)butyl]piperidine oxalate
CID 2923620
1-{[1-(5-Bromo-2-methoxybenzyl)piperidin-3-yl]carbonyl}azepane
CID 2933276
N-(5-bromo-2-methoxybenzyl)-N-(2-methoxybenzyl)amine
CID 16193261
1-(3-Bromo-benzyl)-4-(2,3-dimethoxy-benzyl)-piperazine
CID 17367319
2-((4-(Benzyl(ethyl)amino)piperidin-1-yl)methyl)-4-bromophenol oxalate
CID 17369361
1-[4-(4-Bromo-2-methylphenoxy)butyl]-4-methylpiperidine oxalate
CID 2923704
1-{2-[2-(4-Bromo-2-methylphenoxy)ethoxy]ethyl}pyrrolidine oxalate
CID 2924028
[1-(5-Bromo-2-methoxy-benzyl)-piperidin-3-yl]-piperidin-1-yl-methanone
CID 9551856
N-[(5-bromo-2-methoxyphenyl)methyl]-1-methoxypropan-2-amine;oxalic acid
CID 16187693
1-[(3-Bromophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366978
1-[(3-Bromophenyl)methyl]-4-[(2,5-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17367254

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid (CID 2913354) is 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid is COc1ccc(Br)cc1CN1CCC(N2CCCC2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid?
The InChIKey is CAJXTGHSDUZHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O.C2H2O4/c1-21-17-5-4-15(18)12-14(17)13-19-10-6-16(7-11-19)20-8-2-3-9-20;3-1(4)2(5)6/h4-5,12,16H,2-3,6-11,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid?
1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid has a molecular weight of 443.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-4-pyrrolidin-1-ylpiperidine;oxalic acid is sourced from PubChem (CID 2913354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).