1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid

C26H35N3O4 — CID 17366774

IUPAC1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H33N3.C2H2O4/c1-21-6-5-9-23(18-21)20-26-14-16-27(17-15-26)24-10-12-25(13-11-24)19-22-7-3-2-4-8-22;3-1(4)2(5)6/h2-9,18,24H,10-17,19-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyYXRJETUVKDFBDD-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.93
Rot. Bonds5

About 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid

1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid (PubChem CID 17366774) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
PubChem CID17366774
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
SMILESCc1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C24H33N3.C2H2O4/c1-21-6-5-9-23(18-21)20-26-14-16-27(17-15-26)24-10-12-25(13-11-24)19-22-7-3-2-4-8-22;3-1(4)2(5)6/h2-9,18,24H,10-17,19-20H2,1H3;(H,3,4)(H,5,6)
InChIKeyYXRJETUVKDFBDD-UHFFFAOYSA-N
XLogP2.93
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.93
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-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine;oxalic acid
CID 126477231
1-(1-benzylpiperidin-4-yl)-4-[(4-bromophenyl)methyl]piperazine;oxalic acid
CID 17366692
1-(1-benzylpiperidin-4-yl)-4-[(4-methylsulfanylphenyl)methyl]piperazine;oxalic acid
CID 90483967
N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid
CID 17369343
1-benzyl-4-cyclohexylpiperazine;oxalic acid
CID 126476719
1-(1-benzylpiperidin-4-yl)-4-[(3-fluorophenyl)methyl]piperazine
CID 1361233
4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylic acid
CID 69053980
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
4-[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]morpholine;oxalic acid
CID 17369370
1-benzyl-4-cyclopropylpiperazine
CID 69195043
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid (CID 17366774) is 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid is Cc1cccc(CN2CCN(C3CCN(Cc4ccccc4)CC3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
The InChIKey is YXRJETUVKDFBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3.C2H2O4/c1-21-6-5-9-23(18-21)20-26-14-16-27(17-15-26)24-10-12-25(13-11-24)19-22-7-3-2-4-8-22;3-1(4)2(5)6/h2-9,18,24H,10-17,19-20H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid?
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid has a molecular weight of 453.58 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid is sourced from PubChem (CID 17366774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).