1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid

C22H29NO7S — CID 13178889

IUPAC1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
SMILESCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(SC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO3S.C2H2O4/c1-15(13-16-9-10-19(23-3)20(14-16)25-4)21-11-12-24-18-8-6-5-7-17(18)22-2;3-1(4)2(5)6/h5-10,14-15,21H,11-13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOJBCJJQIQQDHLN-UHFFFAOYSA-N
MW451.54 g/mol
LogP3.18
Rot. Bonds10

About 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid

1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid (PubChem CID 13178889) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid.

Molecular Properties

Compound Name1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
PubChem CID13178889
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Name1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid
SMILESCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(SC)c1.O=C(O)C(=O)O
InChIInChI=1S/C20H27NO3S.C2H2O4/c1-15(13-16-9-10-19(23-3)20(14-16)25-4)21-11-12-24-18-8-6-5-7-17(18)22-2;3-1(4)2(5)6/h5-10,14-15,21H,11-13H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOJBCJJQIQQDHLN-UHFFFAOYSA-N
XLogP3.18
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 53.18
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

5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;oxalic acid
CID 25009120
N-[2-(2-methoxyphenoxy)ethyl]-1-(4-methoxy-3-propan-2-ylsulfonylphenyl)propan-2-amine
CID 14676142
5-[2-[2-(2-methoxyphenoxy)ethylamino]propyl]-2-methylbenzenesulfinate
CID 57264438
5-[2-[2-(2-ethoxy-5-fluorophenoxy)ethylamino]propyl]-2-methoxy-N,N-dimethylbenzenesulfonamide;oxalic acid
CID 22157080
[2-[2-[[(2R)-1-(4-methoxy-3-sulfamoylphenyl)propan-2-yl]amino]ethoxy]phenyl] hydrogen sulfate
CID 154731599
5-[(2R)-2-[2-(2-fluorophenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide
CID 70876190
5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydron;chloride
CID 74393239
N-chloro-5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxybenzenesulfonamide;hydrate
CID 87960691
1-methoxy-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine
CID 62572002
2-methoxy-5-[(2R)-2-(2-phenoxyethylamino)propyl]benzenesulfonamide
CID 96869335
3-[2-[2-(5-fluoro-2-methoxyphenoxy)ethylamino]propyl]-4-methoxybenzenesulfonamide;oxalic acid
CID 22157052
1-(3,4-dimethoxyphenyl)-N-[2-(2-methylpropoxy)ethyl]propan-2-amine
CID 115713699

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid?
The IUPAC name of 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid (CID 13178889) is 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid.
What is the SMILES notation for 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid?
The canonical SMILES for 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid is COc1ccccc1OCCNC(C)Cc1ccc(OC)c(SC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid?
The InChIKey is OJBCJJQIQQDHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S.C2H2O4/c1-15(13-16-9-10-19(23-3)20(14-16)25-4)21-11-12-24-18-8-6-5-7-17(18)22-2;3-1(4)2(5)6/h5-10,14-15,21H,11-13H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid?
1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid has a molecular weight of 451.54 g/mol, XLogP of 3.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3-methylsulfanylphenyl)-N-[2-(2-methoxyphenoxy)ethyl]propan-2-amine;oxalic acid is sourced from PubChem (CID 13178889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).