2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid

C14H20N2O3 — CID 104601568

IUPAC2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
SMILESCN(C)CCN(C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-15(2)8-9-16(3)13(17)10-11-6-4-5-7-12(11)14(18)19/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyZCIPAWHLZGIKQS-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.95
Rot. Bonds6

About 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid

2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid (PubChem CID 104601568) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
PubChem CID104601568
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
SMILESCN(C)CCN(C)C(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-15(2)8-9-16(3)13(17)10-11-6-4-5-7-12(11)14(18)19/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyZCIPAWHLZGIKQS-UHFFFAOYSA-N
XLogP0.95
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(diethylamino)-2-oxoethyl]benzoic acid
CID 115923676
2-[2-(N-methylanilino)-2-oxoethyl]benzoic acid
CID 115923550
2-[2-(dipropylamino)-2-oxoethyl]benzoic acid
CID 112568579
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzoic acid
CID 104601429
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-oxoethyl]benzoic acid
CID 104601486
2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 104546869
2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
CID 115923742
2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-[2-[2-(dimethylamino)ethylcarbamoyl-methylamino]ethyl]benzoic acid
CID 104548567

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid (CID 104601568) is 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid is CN(C)CCN(C)C(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is ZCIPAWHLZGIKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-15(2)8-9-16(3)13(17)10-11-6-4-5-7-12(11)14(18)19/h4-7H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid?
2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 264.33 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).