N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid

C20H25NO4S — CID 24983510

IUPACN-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid
SMILESCN(CCC1CCCc2sccc21)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NS.C2H2O4/c1-19(14-15-6-3-2-4-7-15)12-10-16-8-5-9-18-17(16)11-13-20-18;3-1(4)2(5)6/h2-4,6-7,11,13,16H,5,8-10,12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyNUPJEQPUOBYGHZ-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.85
Rot. Bonds5

About N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid

N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid (PubChem CID 24983510) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid
PubChem CID24983510
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC NameN-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid
SMILESCN(CCC1CCCc2sccc21)Cc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C18H23NS.C2H2O4/c1-19(14-15-6-3-2-4-7-15)12-10-16-8-5-9-18-17(16)11-13-20-18;3-1(4)2(5)6/h2-4,6-7,11,13,16H,5,8-10,12,14H2,1H3;(H,3,4)(H,5,6)
InChIKeyNUPJEQPUOBYGHZ-UHFFFAOYSA-N
XLogP3.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;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

Related Compounds

N-benzyl-N-ethyl-1-[(3-methyl-2-thienyl)methyl]-4-piperidinecarboxamide oxalate
CID 2903459
2-methylspiro[1H-isoindole-3,4'-6,7-dihydro-5H-1-benzothiophene];oxalic acid
CID 44370228
N-benzyl-N-butyl-1-[(3-methyl-2-thienyl)methyl]-4-piperidinecarboxamide oxalate
CID 2903514
Oxalic acid--1-benzyl-3-methyl-3-(thiophen-2-yl)pyrrolidine (1/1)
CID 3056245
3,3-Dimethyl-1-[3-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propyl]piperidine;oxalic acid
CID 57401131
oxalic acid;2-propylspiro[1H-isoindole-3,4'-6,7-dihydro-5H-1-benzothiophene]
CID 44370211
N'-benzyl-N,N-dimethyl-N'-(thiophen-3-ylmethyl)ethane-1,2-diamine;oxalic acid
CID 45109736
Oxalic acid;1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 68917803
4-[3,5-Bis(trifluoromethyl)phenyl]-1-[2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethyl]piperidine;oxalic acid
CID 87621933
1-(4-methylphenyl)-N-(thiophen-2-ylmethyl)methanamine;oxalic acid
CID 16248725
3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1-benzothiophene-4-carbonitrile;oxalic acid
CID 18797357
N,N-dimethyl-3-(3-phenyl-1-benzothiophen-2-yl)propan-1-amine;oxalic acid
CID 20210825

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid (CID 24983510) is N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid is CN(CCC1CCCc2sccc21)Cc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid?
The InChIKey is NUPJEQPUOBYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS.C2H2O4/c1-19(14-15-6-3-2-4-7-15)12-10-16-8-5-9-18-17(16)11-13-20-18;3-1(4)2(5)6/h2-4,6-7,11,13,16H,5,8-10,12,14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid?
N-benzyl-N-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid has a molecular weight of 375.49 g/mol, XLogP of 3.85, 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-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)ethanamine;oxalic acid is sourced from PubChem (CID 24983510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).