N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid

C24H32N2O4S — CID 2912097

IUPACN-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid
SMILESCCN(Cc1ccccc1)C1CCN(Cc2ccc(SC)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2S.C2H2O4/c1-3-24(18-19-7-5-4-6-8-19)21-13-15-23(16-14-21)17-20-9-11-22(25-2)12-10-20;3-1(4)2(5)6/h4-12,21H,3,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLJYYJGPUEGUWER-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.05
Rot. Bonds7

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

N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid (PubChem CID 2912097) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid
PubChem CID2912097
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC NameN-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid
SMILESCCN(Cc1ccccc1)C1CCN(Cc2ccc(SC)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C22H30N2S.C2H2O4/c1-3-24(18-19-7-5-4-6-8-19)21-13-15-23(16-14-21)17-20-9-11-22(25-2)12-10-20;3-1(4)2(5)6/h4-12,21H,3,13-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyLJYYJGPUEGUWER-UHFFFAOYSA-N
XLogP4.05
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid?
The IUPAC name of N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid (CID 2912097) is N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid.
What is the SMILES notation for N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid?
The canonical SMILES for N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid is CCN(Cc1ccccc1)C1CCN(Cc2ccc(SC)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid?
The InChIKey is LJYYJGPUEGUWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2S.C2H2O4/c1-3-24(18-19-7-5-4-6-8-19)21-13-15-23(16-14-21)17-20-9-11-22(25-2)12-10-20;3-1(4)2(5)6/h4-12,21H,3,13-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid?
N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid has a molecular weight of 444.60 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-1-[(4-methylsulfanylphenyl)methyl]piperidin-4-amine;oxalic acid is sourced from PubChem (CID 2912097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).