4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid

C23H29NO5 — CID 163328313

IUPAC4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
SMILESCCOc1ccccc1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO.C2H2O4/c1-2-23-21-11-7-6-10-20(21)17-22-14-12-19(13-15-22)16-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-11,19H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyRWNOTMYAMCJDAZ-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.70
Rot. Bonds6

About 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid

4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid (PubChem CID 163328313) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid.

Molecular Properties

Compound Name4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
PubChem CID163328313
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid
SMILESCCOc1ccccc1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C21H27NO.C2H2O4/c1-2-23-21-11-7-6-10-20(21)17-22-14-12-19(13-15-22)16-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-11,19H,2,12-17H2,1H3;(H,3,4)(H,5,6)
InChIKeyRWNOTMYAMCJDAZ-UHFFFAOYSA-N
XLogP3.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-[(2-ethoxyphenyl)methyl]piperidine-4-carboxylate
CID 60670101
4-benzyl-1-[(4-ethylphenyl)methyl]piperidine;oxalic acid
CID 163328080
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
4-[(4-benzylpiperidin-1-yl)methyl]-2-ethoxyphenol
CID 3441291
1-benzhydryl-4-[(2-ethoxyphenyl)methyl]piperazine;oxalic acid
CID 163328320
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 163328645
4-benzyl-1-(2-phenoxyethyl)piperidine;oxalic acid
CID 2923141
2-[2-[[4-[(6-oxo-1H-pyridin-3-yl)methyl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 138386833
1-[(2-ethoxyphenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7334962
1-[4-[(2-ethoxyphenyl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110360001
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1080800

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid?
The IUPAC name of 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid (CID 163328313) is 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid.
What is the SMILES notation for 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid?
The canonical SMILES for 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid is CCOc1ccccc1CN1CCC(Cc2ccccc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid?
The InChIKey is RWNOTMYAMCJDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO.C2H2O4/c1-2-23-21-11-7-6-10-20(21)17-22-14-12-19(13-15-22)16-18-8-4-3-5-9-18;3-1(4)2(5)6/h3-11,19H,2,12-17H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid?
4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid has a molecular weight of 399.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2-ethoxyphenyl)methyl]piperidine;oxalic acid is sourced from PubChem (CID 163328313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).