3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid

C20H24N2O3 — CID 122029217

IUPAC3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid
SMILESCCN(CC(=O)Nc1c(C)cccc1C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H24N2O3/c1-4-22(12-16-9-6-10-17(11-16)20(24)25)13-18(23)21-19-14(2)7-5-8-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,21,23)(H,24,25)
InChIKeySMBCEYWBUYAGSP-UHFFFAOYSA-N
MW340.42 g/mol
LogP3.46
Rot. Bonds7

About 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid

3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid (PubChem CID 122029217) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid
PubChem CID122029217
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid
SMILESCCN(CC(=O)Nc1c(C)cccc1C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H24N2O3/c1-4-22(12-16-9-6-10-17(11-16)20(24)25)13-18(23)21-19-14(2)7-5-8-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,21,23)(H,24,25)
InChIKeySMBCEYWBUYAGSP-UHFFFAOYSA-N
XLogP3.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide);dihydrochloride
CID 69335483
CID 89442401
CID 89442401
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;formic acid
CID 166652856
2-[benzyl(ethyl)amino]-N-(2,6-diethylphenyl)acetamide
CID 78787460
N-(2,6-dimethylphenyl)-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]acetamide
CID 78963573
2-(carboxymethylamino)acetic acid;2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide
CID 6454431
methyl 4-[[2-(diethylamino)ethyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]methyl]benzoate
CID 142270457
2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide;2,2,2-trichloroethane-1,1-diol
CID 67896039
N-(2,6-dimethylphenyl)-2-[ethyl(2-fluoroethyl)amino]acetamide
CID 135223290
3-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-N-phenylbenzamide
CID 47059686
2-[benzyl(ethyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8541792

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid (CID 122029217) is 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid is CCN(CC(=O)Nc1c(C)cccc1C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid?
The InChIKey is SMBCEYWBUYAGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-4-22(12-16-9-6-10-17(11-16)20(24)25)13-18(23)21-19-14(2)7-5-8-15(19)3/h5-11H,4,12-13H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid?
3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid has a molecular weight of 340.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(2,6-dimethylanilino)-2-oxoethyl]-ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122029217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).