4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid

C14H19BrN2O4 — CID 82939588

IUPAC4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCOCCN(C(=O)Nc1cc(Br)ccc1C(=O)O)C(C)C
InChIInChI=1S/C14H19BrN2O4/c1-9(2)17(6-7-21-3)14(20)16-12-8-10(15)4-5-11(12)13(18)19/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyDRDJQAVIKKZHIR-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.04
Rot. Bonds6

About 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid

4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid (PubChem CID 82939588) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
PubChem CID82939588
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
SMILESCOCCN(C(=O)Nc1cc(Br)ccc1C(=O)O)C(C)C
InChIInChI=1S/C14H19BrN2O4/c1-9(2)17(6-7-21-3)14(20)16-12-8-10(15)4-5-11(12)13(18)19/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyDRDJQAVIKKZHIR-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-chloro-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82937979
5-hydroxy-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82939590
5-iodo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 82938292
3-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 82938747
5-bromo-2-[[ethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62072477
5-bromo-2-[[2-methylpropyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073341
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
4-bromo-2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63692734
4-bromo-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]benzoic acid
CID 61202518
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
5-bromo-2-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 62073503
4-chloro-2-[[ethyl(2-methoxyethyl)carbamoyl]amino]benzoic acid
CID 61447781

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The IUPAC name of 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid (CID 82939588) is 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The canonical SMILES for 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid is COCCN(C(=O)Nc1cc(Br)ccc1C(=O)O)C(C)C.
What is the InChIKey of 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid?
The InChIKey is DRDJQAVIKKZHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-9(2)17(6-7-21-3)14(20)16-12-8-10(15)4-5-11(12)13(18)19/h4-5,8-9H,6-7H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-bromo-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid?
4-bromo-2-[[2-methoxyethyl(propan-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-2-[[2-methoxyethyl(propan-2-yl)carbamoyl]amino]benzoic acid is sourced from PubChem (CID 82939588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).