4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

C13H16BrN3O4 — CID 61479101

IUPAC4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCCNC(=O)C(C)NC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-3-15-11(18)7(2)16-13(21)17-10-6-8(14)4-5-9(10)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyNVHZLBGQZSBBCZ-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.79
Rot. Bonds5

About 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid

4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (PubChem CID 61479101) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
PubChem CID61479101
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
SMILESCCNC(=O)C(C)NC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C13H16BrN3O4/c1-3-15-11(18)7(2)16-13(21)17-10-6-8(14)4-5-9(10)12(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyNVHZLBGQZSBBCZ-UHFFFAOYSA-N
XLogP1.79
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.79
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
5-chloro-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 61478844
2-[(2-acetamido-3-methylbutanoyl)amino]-4-bromobenzoic acid
CID 60916925
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
(2S)-2-[(2,4-difluorophenyl)carbamoylamino]-N-ethylpropanamide
CID 92541927
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
2-chloro-6-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid
CID 63724324
4-bromo-N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 51464444
4-bromo-2-(3-methylpentan-2-ylamino)benzoic acid
CID 114907304
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid (CID 61479101) is 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is CCNC(=O)C(C)NC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
The InChIKey is NVHZLBGQZSBBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-3-15-11(18)7(2)16-13(21)17-10-6-8(14)4-5-9(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 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid?
4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.79, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 61479101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).