2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid

C14H20N2O3 — CID 113431488

IUPAC2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
SMILESCN(C)CCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-16(2)9-5-8-15-13(17)10-11-6-3-4-7-12(11)14(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyITZXDMGYCCEZJT-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.00
Rot. Bonds7

About 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid

2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid (PubChem CID 113431488) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
PubChem CID113431488
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
SMILESCN(C)CCCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-16(2)9-5-8-15-13(17)10-11-6-3-4-7-12(11)14(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyITZXDMGYCCEZJT-UHFFFAOYSA-N
XLogP1.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-[2-(octylamino)-2-oxoethyl]benzoic acid
CID 104601721
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-[2-[3-(dimethylamino)propylcarbamoylamino]phenyl]benzoic acid
CID 70114830
2-[2-oxo-2-(4,4,4-trifluorobutylamino)ethyl]benzoic acid
CID 104601719
N-[3-(dimethylamino)propyl]-2-(2-nitrophenyl)acetamide
CID 3387628
N'-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)propyl]propanediamide
CID 108944155
2-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]acetic acid
CID 114199769
2-[2-[2-(methanesulfonamido)ethylamino]-2-oxoethyl]benzoic acid
CID 115923776
2-[2-[2-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431503

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid (CID 113431488) is 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid is CN(C)CCCNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid?
The InChIKey is ITZXDMGYCCEZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-16(2)9-5-8-15-13(17)10-11-6-3-4-7-12(11)14(18)19/h3-4,6-7H,5,8-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid?
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 113431488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).