4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid

C14H19BrN2O4 — CID 107814093

IUPAC4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCN(C(=O)Nc1cc(C(=O)O)ccc1Br)C(C)COC
InChIInChI=1S/C14H19BrN2O4/c1-4-17(9(2)8-21-3)14(20)16-12-7-10(13(18)19)5-6-11(12)15/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyDXBSTKZSRYHXIC-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.04
Rot. Bonds6

About 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid

4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 107814093) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID107814093
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid
SMILESCCN(C(=O)Nc1cc(C(=O)O)ccc1Br)C(C)COC
InChIInChI=1S/C14H19BrN2O4/c1-4-17(9(2)8-21-3)14(20)16-12-7-10(13(18)19)5-6-11(12)15/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyDXBSTKZSRYHXIC-UHFFFAOYSA-N
XLogP3.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
4-bromo-3-[[2-cyanoethyl(ethyl)carbamoyl]amino]benzoic acid
CID 107814077
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-[[methyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
CID 107814332
3-bromo-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)benzamide
CID 103841773
3-[bis(prop-2-enyl)carbamoylamino]-4-bromobenzoic acid
CID 107813895
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-N-ethyl-N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 60741118

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid (CID 107814093) is 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid is CCN(C(=O)Nc1cc(C(=O)O)ccc1Br)C(C)COC.
What is the InChIKey of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is DXBSTKZSRYHXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-4-17(9(2)8-21-3)14(20)16-12-7-10(13(18)19)5-6-11(12)15/h5-7,9H,4,8H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid?
4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid has a molecular weight of 359.22 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 107814093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).