2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid

C38H48N2O9 — CID 161238397

IUPAC2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(CC(=O)NCCc2ccc(OC)c(OC)c2)cc1.COc1ccc(CC(=O)O)cc1.COc1ccc(CCN)cc1OC
InChIInChI=1S/C19H23NO4.C10H15NO2.C9H10O3/c1-22-16-7-4-14(5-8-16)13-19(21)20-11-10-15-6-9-17(23-2)18(12-15)24-3;1-12-9-4-3-8(5-6-11)7-10(9)13-2;1-12-8-4-2-7(3-5-8)6-9(10)11/h4-9,12H,10-11,13H2,1-3H3,(H,20,21);3-4,7H,5-6,11H2,1-2H3;2-5H,6H2,1H3,(H,10,11)
InChIKeyUZRCLDRDDUULDT-UHFFFAOYSA-N
MW676.81 g/mol
LogP5.14
Rot. Bonds15

About 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid

2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid (PubChem CID 161238397) has the molecular formula C38H48N2O9 and a molecular weight of 676.81 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid
PubChem CID161238397
Molecular FormulaC38H48N2O9
Molecular Weight676.81 g/mol
Exact Mass676.34
IUPAC Name2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(CC(=O)NCCc2ccc(OC)c(OC)c2)cc1.COc1ccc(CC(=O)O)cc1.COc1ccc(CCN)cc1OC
InChIInChI=1S/C19H23NO4.C10H15NO2.C9H10O3/c1-22-16-7-4-14(5-8-16)13-19(21)20-11-10-15-6-9-17(23-2)18(12-15)24-3;1-12-9-4-3-8(5-6-11)7-10(9)13-2;1-12-8-4-2-7(3-5-8)6-9(10)11/h4-9,12H,10-11,13H2,1-3H3,(H,20,21);3-4,7H,5-6,11H2,1-2H3;2-5H,6H2,1H3,(H,10,11)
InChIKeyUZRCLDRDDUULDT-UHFFFAOYSA-N
XLogP5.14
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.81
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2556389
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-ethoxyphenyl)acetamide
CID 17386439
2-(3,4-dimethoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]acetamide
CID 73292355
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
2-(3,4-dimethoxyphenyl)-N-[4-(4-methoxyphenyl)butyl]acetamide
CID 110288813
N-[2-(4-methoxyphenyl)ethyl]-2-(2,4,5-trimethoxyphenyl)acetamide
CID 134090189
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-2-(4-methylphenyl)acetamide
CID 112994021
2-amino-N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]acetamide
CID 60848971
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
4-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]benzoic acid
CID 45347528
2-(4-chlorophenyl)-N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]acetamide
CID 108575203

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid (CID 161238397) is 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid is COc1ccc(CC(=O)NCCc2ccc(OC)c(OC)c2)cc1.COc1ccc(CC(=O)O)cc1.COc1ccc(CCN)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid?
The InChIKey is UZRCLDRDDUULDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4.C10H15NO2.C9H10O3/c1-22-16-7-4-14(5-8-16)13-19(21)20-11-10-15-6-9-17(23-2)18(12-15)24-3;1-12-9-4-3-8(5-6-11)7-10(9)13-2;1-12-8-4-2-7(3-5-8)6-9(10)11/h4-9,12H,10-11,13H2,1-3H3,(H,20,21);3-4,7H,5-6,11H2,1-2H3;2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid?
2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid has a molecular weight of 676.81 g/mol, XLogP of 5.14, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethanamine;N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methoxyphenyl)acetamide;2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 161238397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).