5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C13H16ClN3O4 — CID 61478844

IUPAC5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCCNC(=O)C(C)NC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-3-15-11(18)7(2)16-13(21)17-10-5-4-8(14)6-9(10)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyJPXLCKFLUPTYLA-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.68
Rot. Bonds5

About 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 61478844) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID61478844
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCCNC(=O)C(C)NC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H16ClN3O4/c1-3-15-11(18)7(2)16-13(21)17-10-5-4-8(14)6-9(10)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyJPXLCKFLUPTYLA-UHFFFAOYSA-N
XLogP1.68
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]-5-hydroxybenzoic acid
CID 61478806
2-[(1-amino-1-oxopropan-2-yl)carbamoylamino]-5-chlorobenzoic acid
CID 61202417
5-chloro-2-(2-methylpentan-3-ylcarbamoylamino)benzoic acid
CID 61470803
5-chloro-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 61187936
5-chloro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61203622
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61479101
5-chloro-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]benzoic acid
CID 82938792
5-chloro-2-(1-phenylethylcarbamoylamino)benzoic acid
CID 23444449
5-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232202
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-N-ethylpropanamide
CID 92541927
2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63724324
5-chloro-2-(4-methylpentylcarbamoylamino)benzoic acid
CID 63548301

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 61478844) is 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is CCNC(=O)C(C)NC(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is JPXLCKFLUPTYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-3-15-11(18)7(2)16-13(21)17-10-5-4-8(14)6-9(10)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 313.74 g/mol, XLogP of 1.68, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61478844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).