2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid

C14H19NO3 — CID 113354301

IUPAC2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
SMILESCCN(C(=O)Cc1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C14H19NO3/c1-4-15(10(2)3)13(16)9-11-7-5-6-8-12(11)14(17)18/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyATYFVTBOJHEWFE-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.18
Rot. Bonds5

About 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid

2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid (PubChem CID 113354301) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
PubChem CID113354301
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
SMILESCCN(C(=O)Cc1ccccc1C(=O)O)C(C)C
InChIInChI=1S/C14H19NO3/c1-4-15(10(2)3)13(16)9-11-7-5-6-8-12(11)14(17)18/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyATYFVTBOJHEWFE-UHFFFAOYSA-N
XLogP2.18
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-2-oxoethyl]benzoic acid
CID 104601355
2-[2-[2-methoxyethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid
CID 104601741
2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579
2-[2-[cyclopropyl(ethyl)amino]-2-oxoethyl]benzoic acid
CID 112568608
2-[2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-2-oxoethyl]benzoic acid
CID 115923695
2-[2-(N-methylanilino)-2-oxoethyl]benzoic acid
CID 115923550
2-[[[2-[[[2-[[[2-[[[2-[[[2-[[benzoyl(propan-2-yl)amino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoyl]-propan-2-ylamino]methyl]benzoic acid
CID 71746899
2-[2-[ethyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
CID 120690659
2-ethylbenzoic acid;tungsten
CID 23518478
2-(2-oxobutyl)benzoic acid
CID 12758327
2-(2-ethoxy-2-oxoethyl)benzoic acid
CID 11367771

Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid (CID 113354301) is 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid is CCN(C(=O)Cc1ccccc1C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid?
The InChIKey is ATYFVTBOJHEWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-15(10(2)3)13(16)9-11-7-5-6-8-12(11)14(17)18/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid?
2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(propan-2-yl)amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 113354301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).