3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid

C19H23NO2 — CID 82317295

IUPAC3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
SMILESCCc1cccc(C)c1N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-17-11-7-8-15(2)19(17)20(13-12-18(21)22)14-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyIKEWDBSYWTVVOZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.04
Rot. Bonds7

About 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid

3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid (PubChem CID 82317295) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
PubChem CID82317295
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid
SMILESCCc1cccc(C)c1N(CCC(=O)O)Cc1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-17-11-7-8-15(2)19(17)20(13-12-18(21)22)14-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22)
InChIKeyIKEWDBSYWTVVOZ-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[3-(dimethylamino)propyl]-2-ethyl-6-methylanilino]propanoic acid
CID 82319983
3-[N-[(2-fluorophenyl)methyl]-2,6-dimethylanilino]propanoic acid
CID 82317455
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
3-[N-[(4-bromophenyl)methyl]-2-methylanilino]propanoic acid
CID 60840611
1,1-dibenzyl-3-(2-ethyl-6-methylphenyl)urea
CID 3835143
3-[benzyl(ethoxy)amino]propanoic acid
CID 150666636
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-(N-ethyl-2,3-dimethylanilino)propanoic acid
CID 82318760
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82317310

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid?
The IUPAC name of 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid (CID 82317295) is 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid.
What is the SMILES notation for 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid?
The canonical SMILES for 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid is CCc1cccc(C)c1N(CCC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid?
The InChIKey is IKEWDBSYWTVVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-17-11-7-8-15(2)19(17)20(13-12-18(21)22)14-16-9-5-4-6-10-16/h4-11H,3,12-14H2,1-2H3,(H,21,22).
What are the key properties of 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid?
3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid has a molecular weight of 297.40 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-benzyl-2-ethyl-6-methylanilino)propanoic acid is sourced from PubChem (CID 82317295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).