3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid

C14H16Br2N2O3 — CID 63112329

IUPAC3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=C(C)CN(CC)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H16Br2N2O3/c1-4-18(7-8(2)3)14(21)17-12-10(13(19)20)5-9(15)6-11(12)16/h5-6H,2,4,7H2,1,3H3,(H,17,21)(H,19,20)
InChIKeyHZRFADRQKVTMQI-UHFFFAOYSA-N
MW420.10 g/mol
LogP4.34
Rot. Bonds5

About 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid

3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid (PubChem CID 63112329) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
PubChem CID63112329
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Name3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid
SMILESC=C(C)CN(CC)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O
InChIInChI=1S/C14H16Br2N2O3/c1-4-18(7-8(2)3)14(21)17-12-10(13(19)20)5-9(15)6-11(12)16/h5-6H,2,4,7H2,1,3H3,(H,17,21)(H,19,20)
InChIKeyHZRFADRQKVTMQI-UHFFFAOYSA-N
XLogP4.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-[[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 63112320
3,5-dibromo-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]benzoic acid
CID 63112276
2-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]acetic acid
CID 61192108
2-(acetylcarbamothioylamino)-3,5-dibromobenzoic acid
CID 3259914
3,5-dibromo-2-(dimethylaminocarbamoylamino)benzoic acid
CID 83019246
3,5-dibromo-2-(2-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 63112216
3-amino-5-bromo-N-ethyl-2-methyl-N-(2-methylprop-2-enyl)benzamide
CID 107872322
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153
3,5-dibromo-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]benzoic acid
CID 63112309
3,5-dibromo-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 55176918
2-[(3-amino-2-methylpropanoyl)amino]-3,5-dibromobenzoic acid
CID 63112369
4-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184350

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid (CID 63112329) is 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid is C=C(C)CN(CC)C(=O)Nc1c(Br)cc(Br)cc1C(=O)O.
What is the InChIKey of 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
The InChIKey is HZRFADRQKVTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c1-4-18(7-8(2)3)14(21)17-12-10(13(19)20)5-9(15)6-11(12)16/h5-6H,2,4,7H2,1,3H3,(H,17,21)(H,19,20).
What are the key properties of 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid?
3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid has a molecular weight of 420.10 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 63112329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).