4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid

C21H25NO4 — CID 90674647

IUPAC4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid
SMILESCN1CCC(c2cccc(Cc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N.C2H2O4/c1-20-12-10-18(11-13-20)19-9-5-8-17(15-19)14-16-6-3-2-4-7-16;3-1(4)2(5)6/h2-9,15,18H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyBNLRPDBDYYWBGV-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.24
Rot. Bonds3

About 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid

4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid (PubChem CID 90674647) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid.

Molecular Properties

Compound Name4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid
PubChem CID90674647
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid
SMILESCN1CCC(c2cccc(Cc3ccccc3)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H23N.C2H2O4/c1-20-12-10-18(11-13-20)19-9-5-8-17(15-19)14-16-6-3-2-4-7-16;3-1(4)2(5)6/h2-9,15,18H,10-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyBNLRPDBDYYWBGV-UHFFFAOYSA-N
XLogP3.24
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Pibaxizine
CID 133875
4-Ppbp maleate
CID 11682970
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
Mcn 4308
CID 196442
Oxalic acid;1-(4-phenylcyclohexyl)-4-pyrrolidin-1-ylpiperidine
CID 2911895
(4-Methyl-piperidin-1-yl)-[1-(2-phenyl-propyl)-piperidin-4-yl]-methanone
CID 9549557
oxalic acid;1-[(E)-3-phenylprop-2-enyl]-4-(2-phenylpropyl)piperazine
CID 23724167
N-methyl-4-phenyl-N-prop-2-ynylpent-4-en-1-amine;oxalic acid
CID 145948523
4-benzyl-1-[[(2S,4S)-2-methyl-2-phenyl-1,3-dithiolan-4-yl]methyl]piperidine;oxalic acid
CID 156013628
4-benzyl-1-[[(2S,4R)-2-methyl-2-phenyl-1,3-dithiolan-4-yl]methyl]piperidine;oxalic acid
CID 156018373
Oxalic acid;2-(3-piperidin-1-ylpropyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carbonitrile
CID 23723097
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802

Frequently Asked Questions

What is the IUPAC name of 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid?
The IUPAC name of 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid (CID 90674647) is 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid.
What is the SMILES notation for 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid?
The canonical SMILES for 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid is CN1CCC(c2cccc(Cc3ccccc3)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid?
The InChIKey is BNLRPDBDYYWBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N.C2H2O4/c1-20-12-10-18(11-13-20)19-9-5-8-17(15-19)14-16-6-3-2-4-7-16;3-1(4)2(5)6/h2-9,15,18H,10-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid?
4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid has a molecular weight of 355.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzylphenyl)-1-methylpiperidine;oxalic acid is sourced from PubChem (CID 90674647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).