N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid

C22H27ClN2O4 — CID 17369338

IUPACN-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
SMILESCN(Cc1ccccc1)C1CCN(Cc2ccccc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2.C2H2O4/c1-22(15-17-7-3-2-4-8-17)19-11-13-23(14-12-19)16-18-9-5-6-10-20(18)21;3-1(4)2(5)6/h2-10,19H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCRCJZMLQYMVNN-UHFFFAOYSA-N
MW418.92 g/mol
LogP3.59
Rot. Bonds5

About N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid

N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid (PubChem CID 17369338) has the molecular formula C22H27ClN2O4 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
PubChem CID17369338
Molecular FormulaC22H27ClN2O4
Molecular Weight418.92 g/mol
Exact Mass418.17
IUPAC NameN-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
SMILESCN(Cc1ccccc1)C1CCN(Cc2ccccc2Cl)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H25ClN2.C2H2O4/c1-22(15-17-7-3-2-4-8-17)19-11-13-23(14-12-19)16-18-9-5-6-10-20(18)21;3-1(4)2(5)6/h2-10,19H,11-16H2,1H3;(H,3,4)(H,5,6)
InChIKeyXCRCJZMLQYMVNN-UHFFFAOYSA-N
XLogP3.59
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 53.59
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

N-benzyl-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754214
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-benzyl-N-methyl-1-[(3-methylphenyl)methyl]piperidin-4-amine;oxalic acid
CID 17369343
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
N,N-dibenzyl-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43918918
[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-cyclopropylmethanone
CID 155674268
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
1-[(2-chlorophenyl)methyl]-4-cyclopentylpiperazine;oxalic acid
CID 17366702
1-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 3889228
N-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-phenylbenzamide
CID 46054282
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
1-[(2-chlorophenyl)methyl]-N-cyclopentylpiperidine-4-carboxamide;oxalic acid
CID 2903315

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid (CID 17369338) is N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid is CN(Cc1ccccc1)C1CCN(Cc2ccccc2Cl)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid?
The InChIKey is XCRCJZMLQYMVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2.C2H2O4/c1-22(15-17-7-3-2-4-8-17)19-11-13-23(14-12-19)16-18-9-5-6-10-20(18)21;3-1(4)2(5)6/h2-10,19H,11-16H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid?
N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid has a molecular weight of 418.92 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2-chlorophenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid is sourced from PubChem (CID 17369338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).