N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid

C19H25NO7S — CID 21434721

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid
SMILESCOc1ccc(CCNCC(OC)c2cccs2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO3S.C2H2O4/c1-19-14-7-6-13(11-15(14)20-2)8-9-18-12-16(21-3)17-5-4-10-22-17;3-1(4)2(5)6/h4-7,10-11,16,18H,8-9,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHWVMFIYOZQYPIE-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.44
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid (PubChem CID 21434721) has the molecular formula C19H25NO7S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid
PubChem CID21434721
Molecular FormulaC19H25NO7S
Molecular Weight411.48 g/mol
Exact Mass411.14
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid
SMILESCOc1ccc(CCNCC(OC)c2cccs2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C17H23NO3S.C2H2O4/c1-19-14-7-6-13(11-15(14)20-2)8-9-18-12-16(21-3)17-5-4-10-22-17;3-1(4)2(5)6/h4-7,10-11,16,18H,8-9,12H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyHWVMFIYOZQYPIE-UHFFFAOYSA-N
XLogP2.44
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-methyl-1-thiophen-2-ylpropyl)amino]acetamide
CID 55411817
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
2-(3-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367589
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8867180
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9404427
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-hydroxyethoxy)-2-thiophen-2-ylethyl]urea
CID 119106134
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid (CID 21434721) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid is COc1ccc(CCNCC(OC)c2cccs2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid?
The InChIKey is HWVMFIYOZQYPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S.C2H2O4/c1-19-14-7-6-13(11-15(14)20-2)8-9-18-12-16(21-3)17-5-4-10-22-17;3-1(4)2(5)6/h4-7,10-11,16,18H,8-9,12H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid has a molecular weight of 411.48 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxy-2-thiophen-2-ylethanamine;oxalic acid is sourced from PubChem (CID 21434721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).