3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid

C19H23NO2 — CID 82317319

IUPAC3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
SMILESCCc1ccccc1N(Cc1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C19H23NO2/c1-3-17-11-7-8-12-18(17)20(13-15(2)19(21)22)14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,21,22)
InChIKeyUUQYUHGVDRGFJA-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.98
Rot. Bonds7

About 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid

3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid (PubChem CID 82317319) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
PubChem CID82317319
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid
SMILESCCc1ccccc1N(Cc1ccccc1)CC(C)C(=O)O
InChIInChI=1S/C19H23NO2/c1-3-17-11-7-8-12-18(17)20(13-15(2)19(21)22)14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,21,22)
InChIKeyUUQYUHGVDRGFJA-UHFFFAOYSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[3-(dimethylamino)propyl]-2-ethylanilino]-2-methylpropanoic acid
CID 82320010
3-[2-fluoro-N-[(4-fluorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317425
3-(N-benzyl-2,4-difluoroanilino)-2-methylpropanoic acid
CID 82317344
3-[2-(diethylamino)phenyl]-2-methylpropanoic acid
CID 117342727
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397
3-[N-[(3-fluorophenyl)methyl]-2-methylanilino]-2-methylpropanoic acid
CID 82320080
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
3-[ethyl(1-phenylpropan-2-yl)amino]-2-methylpropanoic acid
CID 65060873
2-[N-(2-carboxyethyl)-2-ethylanilino]propanoic acid
CID 82317140
2-methyl-3-[(2-phenylacetyl)-propylamino]propanoic acid
CID 82325138

Frequently Asked Questions

What is the IUPAC name of 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid (CID 82317319) is 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid is CCc1ccccc1N(Cc1ccccc1)CC(C)C(=O)O.
What is the InChIKey of 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid?
The InChIKey is UUQYUHGVDRGFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-17-11-7-8-12-18(17)20(13-15(2)19(21)22)14-16-9-5-4-6-10-16/h4-12,15H,3,13-14H2,1-2H3,(H,21,22).
What are the key properties of 3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid?
3-(N-benzyl-2-ethylanilino)-2-methylpropanoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.98, 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-ethylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).