2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid

C12H15F2N3O3 — CID 62866801

IUPAC2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
SMILESCN(C)CCNC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H15F2N3O3/c1-17(2)4-3-15-12(20)16-10-6-9(14)8(13)5-7(10)11(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyGCUDBSANMYLSSH-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.35
Rot. Bonds5

About 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid

2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid (PubChem CID 62866801) has the molecular formula C12H15F2N3O3 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
PubChem CID62866801
Molecular FormulaC12H15F2N3O3
Molecular Weight287.27 g/mol
Exact Mass287.11
IUPAC Name2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid
SMILESCN(C)CCNC(=O)Nc1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C12H15F2N3O3/c1-17(2)4-3-15-12(20)16-10-6-9(14)8(13)5-7(10)11(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)(H2,15,16,20)
InChIKeyGCUDBSANMYLSSH-UHFFFAOYSA-N
XLogP1.35
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 61405753
4,5-difluoro-2-(3-methoxypropylcarbamoylamino)benzoic acid
CID 62866805
4-[2-(dimethylamino)ethylcarbamoylamino]-2-fluorobenzoic acid
CID 107795716
5-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-2,4-difluorobenzoic acid
CID 62635151
4,5-difluoro-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)benzoic acid
CID 106431240
2-[3-(dimethylamino)propylcarbamoylamino]-5-methylbenzoic acid
CID 61189901
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
4,5-difluoro-2-[[methyl(2-methylpropyl)carbamoyl]amino]benzoic acid
CID 62865574
2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-5-hydroxybenzoic acid
CID 62636191
1-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)urea
CID 108871524
2-(2-aminobutanoylamino)-4,5-difluorobenzoic acid
CID 55129479
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 62866986

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid (CID 62866801) is 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid is CN(C)CCNC(=O)Nc1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid?
The InChIKey is GCUDBSANMYLSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3/c1-17(2)4-3-15-12(20)16-10-6-9(14)8(13)5-7(10)11(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid?
2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylcarbamoylamino]-4,5-difluorobenzoic acid is sourced from PubChem (CID 62866801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).