2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid

C19H21NO3 — CID 120690659

IUPAC2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCCN(Cc1ccccc1C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C19H21NO3/c1-3-20(13-16-10-5-4-8-14(16)2)18(21)12-15-9-6-7-11-17(15)19(22)23/h4-11H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyKIMPYNHVQAUWBR-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.28
Rot. Bonds6

About 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid

2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 120690659) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID120690659
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESCCN(Cc1ccccc1C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C19H21NO3/c1-3-20(13-16-10-5-4-8-14(16)2)18(21)12-15-9-6-7-11-17(15)19(22)23/h4-11H,3,12-13H2,1-2H3,(H,22,23)
InChIKeyKIMPYNHVQAUWBR-UHFFFAOYSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
4-[ethyl-[(2-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 39351791
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579
2-[2-[methyl-[(2-methylphenyl)methyl]amino]ethyl]benzoic acid
CID 104548755
2-(tert-butylamino)-N-ethyl-N-[(2-methylphenyl)methyl]acetamide
CID 112727493
N-ethyl-4-hydroxy-N-[(2-methylphenyl)methyl]pentanamide
CID 79204952
2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 113354301
2-[2-[[2-(diethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923743
N-ethyl-2-hydroxy-4-methyl-N-[(2-methylphenyl)methyl]benzamide
CID 112817397
N-ethyl-2-(2-methylphenyl)-N-prop-2-ynylacetamide
CID 78970730
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-(2-methylphenyl)acetamide
CID 79386743
2-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]benzoic acid
CID 112568608

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (CID 120690659) is 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is CCN(Cc1ccccc1C)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is KIMPYNHVQAUWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-20(13-16-10-5-4-8-14(16)2)18(21)12-15-9-6-7-11-17(15)19(22)23/h4-11H,3,12-13H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 120690659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).