3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid

C21H27NO4 — CID 177030639

IUPAC3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C21H27NO4/c1-22(2)14-17-9-10-19(25-3)18(21(17)26-4)13-16-7-5-6-15(12-16)8-11-20(23)24/h5-7,9-10,12H,8,11,13-14H2,1-4H3,(H,23,24)
InChIKeyJADDUVUONFQBQC-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.37
Rot. Bonds9

About 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid

3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid (PubChem CID 177030639) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid
PubChem CID177030639
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid
SMILESCOc1ccc(CN(C)C)c(OC)c1Cc1cccc(CCC(=O)O)c1
InChIInChI=1S/C21H27NO4/c1-22(2)14-17-9-10-19(25-3)18(21(17)26-4)13-16-7-5-6-15(12-16)8-11-20(23)24/h5-7,9-10,12H,8,11,13-14H2,1-4H3,(H,23,24)
InChIKeyJADDUVUONFQBQC-UHFFFAOYSA-N
XLogP3.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044178
1,3-didiazopropan-2-one;3-[3-[(2,3,4,5-tetramethoxy-6-methylphenyl)methyl]phenyl]propanoic acid
CID 160981987
4-(2-benzyl-3-methoxyphenyl)butanoic acid
CID 22324958
3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 67636560
3-[3-[(dimethylamino)methyl]-4-fluorophenyl]propanoic acid
CID 71215134
ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
CID 177030242
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
3-(2-hydroxy-3,4-dimethoxyphenyl)propanoic acid
CID 117325047
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
3-[3-[[butyl(methyl)amino]methyl]phenyl]propanoic acid
CID 84758615
1-(3-benzyl-2,4-dimethoxyphenyl)ethanone
CID 14523506

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid (CID 177030639) is 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid is COc1ccc(CN(C)C)c(OC)c1Cc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid?
The InChIKey is JADDUVUONFQBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-22(2)14-17-9-10-19(25-3)18(21(17)26-4)13-16-7-5-6-15(12-16)8-11-20(23)24/h5-7,9-10,12H,8,11,13-14H2,1-4H3,(H,23,24).
What are the key properties of 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid?
3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid has a molecular weight of 357.45 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 177030639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).