N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid

C23H30N2O4 — CID 17369343

IUPACN-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid
SMILESCc1cccc(CN2CCC(N(C)Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2.C2H2O4/c1-18-7-6-10-20(15-18)17-23-13-11-21(12-14-23)22(2)16-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-10,15,21H,11-14,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyISXZCWOMWZEBBJ-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.25
Rot. Bonds5

About N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid

N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid (PubChem CID 17369343) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid
PubChem CID17369343
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid
SMILESCc1cccc(CN2CCC(N(C)Cc3ccccc3)CC2)c1.O=C(O)C(=O)O
InChIInChI=1S/C21H28N2.C2H2O4/c1-18-7-6-10-20(15-18)17-23-13-11-21(12-14-23)22(2)16-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-10,15,21H,11-14,16-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyISXZCWOMWZEBBJ-UHFFFAOYSA-N
XLogP3.25
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.25
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

2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 17369338
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
N-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]cyclopropanesulfonamide
CID 163349558
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)acetamide
CID 6465155
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
2-[methyl-[1-[(3-phenylmethoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042919

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid (CID 17369343) is N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid is Cc1cccc(CN2CCC(N(C)Cc3ccccc3)CC2)c1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid?
The InChIKey is ISXZCWOMWZEBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2.C2H2O4/c1-18-7-6-10-20(15-18)17-23-13-11-21(12-14-23)22(2)16-19-8-4-3-5-9-19;3-1(4)2(5)6/h3-10,15,21H,11-14,16-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid?
N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid has a molecular weight of 398.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid is sourced from PubChem (CID 17369343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).