2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid

C12H14BrN3O5 — CID 106239393

IUPAC2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
SMILESNC(=O)COCCNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrN3O5/c13-7-1-2-8(11(18)19)9(5-7)16-12(20)15-3-4-21-6-10(14)17/h1-2,5H,3-4,6H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyFXDJQFIWPLBIOT-UHFFFAOYSA-N
MW360.16 g/mol
LogP0.77
Rot. Bonds7

About 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid

2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid (PubChem CID 106239393) has the molecular formula C12H14BrN3O5 and a molecular weight of 360.16 g/mol. Its IUPAC name is 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid.

Molecular Properties

Compound Name2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
PubChem CID106239393
Molecular FormulaC12H14BrN3O5
Molecular Weight360.16 g/mol
Exact Mass359.01
IUPAC Name2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid
SMILESNC(=O)COCCNC(=O)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C12H14BrN3O5/c13-7-1-2-8(11(18)19)9(5-7)16-12(20)15-3-4-21-6-10(14)17/h1-2,5H,3-4,6H2,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyFXDJQFIWPLBIOT-UHFFFAOYSA-N
XLogP0.77
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.16
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
4-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-3-hydroxybenzoic acid
CID 106239371
4-bromo-2-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 61189726
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-2-methoxybenzamide
CID 113268416
5-bromo-2-(2-but-3-enoxyethylcarbamoylamino)benzoic acid
CID 106405159
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129
4-bromo-2-(3-ethoxypropanoylamino)benzoic acid
CID 55091786
4-bromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244279
4-bromo-2-(furan-2-ylmethylcarbamoylamino)benzoic acid
CID 61187529
2-[2-[[4-(aminomethyl)phenyl]carbamoylamino]ethoxy]acetamide
CID 106238550

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid?
The IUPAC name of 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid (CID 106239393) is 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid.
What is the SMILES notation for 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid?
The canonical SMILES for 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid is NC(=O)COCCNC(=O)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid?
The InChIKey is FXDJQFIWPLBIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O5/c13-7-1-2-8(11(18)19)9(5-7)16-12(20)15-3-4-21-6-10(14)17/h1-2,5H,3-4,6H2,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid?
2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid has a molecular weight of 360.16 g/mol, XLogP of 0.77, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-2-oxoethoxy)ethylcarbamoylamino]-4-bromobenzoic acid is sourced from PubChem (CID 106239393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).