4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid

C13H16BrN3O4 — CID 107814287

IUPAC4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESCCNC(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H16BrN3O4/c1-2-15-11(18)5-6-16-13(21)17-10-7-8(12(19)20)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyNCJBROAYUAZODN-UHFFFAOYSA-N
MW358.19 g/mol
LogP1.79
Rot. Bonds6

About 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid

4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid (PubChem CID 107814287) has the molecular formula C13H16BrN3O4 and a molecular weight of 358.19 g/mol. Its IUPAC name is 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
PubChem CID107814287
Molecular FormulaC13H16BrN3O4
Molecular Weight358.19 g/mol
Exact Mass357.03
IUPAC Name4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
SMILESCCNC(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C13H16BrN3O4/c1-2-15-11(18)5-6-16-13(21)17-10-7-8(12(19)20)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyNCJBROAYUAZODN-UHFFFAOYSA-N
XLogP1.79
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
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

4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 107814305
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid (CID 107814287) is 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid is CCNC(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
The InChIKey is NCJBROAYUAZODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O4/c1-2-15-11(18)5-6-16-13(21)17-10-7-8(12(19)20)3-4-9(10)14/h3-4,7H,2,5-6H2,1H3,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid?
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid has a molecular weight of 358.19 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 107814287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).