1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid

C22H27NO6 — CID 23724207

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
SMILESCOc1cc(CN2CCCCC2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO2.C2H2O4/c1-22-20-14-18(15-21-12-6-3-7-13-21)10-11-19(20)23-16-17-8-4-2-5-9-17;3-1(4)2(5)6/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyUYUBLCJRPJXPCC-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.42
Rot. Bonds6

About 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid (PubChem CID 23724207) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
PubChem CID23724207
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
SMILESCOc1cc(CN2CCCCC2)ccc1OCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO2.C2H2O4/c1-22-20-14-18(15-21-12-6-3-7-13-21)10-11-19(20)23-16-17-8-4-2-5-9-17;3-1(4)2(5)6/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyUYUBLCJRPJXPCC-UHFFFAOYSA-N
XLogP3.42
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.42
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

1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 2902948
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 2880183
2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
CID 171385071
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120913068

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid (CID 23724207) is 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid is COc1cc(CN2CCCCC2)ccc1OCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid?
The InChIKey is UYUBLCJRPJXPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.C2H2O4/c1-22-20-14-18(15-21-12-6-3-7-13-21)10-11-19(20)23-16-17-8-4-2-5-9-17;3-1(4)2(5)6/h2,4-5,8-11,14H,3,6-7,12-13,15-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid?
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid has a molecular weight of 401.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid is sourced from PubChem (CID 23724207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).