3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid

C14H19BrN2O3 — CID 81289269

IUPAC3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCc1cc(Br)ccc1NC(=O)N(CC)CCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-10-9-11(15)5-6-12(10)16-14(20)17(4-2)8-7-13(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWBGFINALENMPPL-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.34
Rot. Bonds6

About 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid

3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid (PubChem CID 81289269) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid
PubChem CID81289269
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid
SMILESCCc1cc(Br)ccc1NC(=O)N(CC)CCC(=O)O
InChIInChI=1S/C14H19BrN2O3/c1-3-10-9-11(15)5-6-12(10)16-14(20)17(4-2)8-7-13(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWBGFINALENMPPL-UHFFFAOYSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromo-2-ethylphenyl)-1,1-diethylurea
CID 81003513
3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61205971
3-[(2-bromophenyl)carbamoyl-ethylamino]propanoic acid
CID 61190821
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61192110
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
3-[(4-bromo-2-ethylphenyl)sulfamoyl]propanoic acid
CID 81292251
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
2-[2-(4-bromo-2-ethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 104570178
4-bromo-2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63692734
N-(4-bromo-2-ethylphenyl)-2-sulfanylacetamide
CID 81289356
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[ethyl-[(2-propan-2-ylphenyl)carbamoyl]amino]propanoic acid
CID 61181082

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid (CID 81289269) is 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid is CCc1cc(Br)ccc1NC(=O)N(CC)CCC(=O)O.
What is the InChIKey of 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid?
The InChIKey is WBGFINALENMPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-10-9-11(15)5-6-12(10)16-14(20)17(4-2)8-7-13(18)19/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid?
3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-ethylphenyl)carbamoyl-ethylamino]propanoic acid is sourced from PubChem (CID 81289269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).