5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid

C13H17F2N3O3 — CID 62635151

IUPAC5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid
SMILESCCN(C)CCNC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H17F2N3O3/c1-3-18(2)5-4-16-13(21)17-11-6-8(12(19)20)9(14)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyJTKARJJOMMZQAO-UHFFFAOYSA-N
MW301.29 g/mol
LogP1.74
Rot. Bonds6

About 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid

5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid (PubChem CID 62635151) has the molecular formula C13H17F2N3O3 and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid
PubChem CID62635151
Molecular FormulaC13H17F2N3O3
Molecular Weight301.29 g/mol
Exact Mass301.12
IUPAC Name5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid
SMILESCCN(C)CCNC(=O)Nc1cc(C(=O)O)c(F)cc1F
InChIInChI=1S/C13H17F2N3O3/c1-3-18(2)5-4-16-13(21)17-11-6-8(12(19)20)9(14)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyJTKARJJOMMZQAO-UHFFFAOYSA-N
XLogP1.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
1-[2-[ethyl(methyl)amino]ethyl]-3-(2-fluorophenyl)urea
CID 47081878
2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
CID 62693985
2,4-difluoro-5-(2-sulfamoylethylcarbamoylamino)benzoic acid
CID 61202634
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
CID 62866801
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,3-dimethylbenzoic acid
CID 63022456
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2-hydroxybenzoic acid
CID 62635322
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-3-methylbenzoic acid
CID 62634462
2-chloro-4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 62636703
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
4-[2-[ethyl(methyl)amino]ethylcarbamoylamino]benzoic acid
CID 55097595
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716

Frequently Asked Questions

What is the IUPAC name of 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid (CID 62635151) is 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid is CCN(C)CCNC(=O)Nc1cc(C(=O)O)c(F)cc1F.
What is the InChIKey of 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid?
The InChIKey is JTKARJJOMMZQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O3/c1-3-18(2)5-4-16-13(21)17-11-6-8(12(19)20)9(14)7-10(11)15/h6-7H,3-5H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid?
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid has a molecular weight of 301.29 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 62635151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).