4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid

C15H21BrN2O4 — CID 122023110

IUPAC4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
SMILESCCN(CCOc1ccc(Br)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H21BrN2O4/c1-2-18(15(21)17-9-3-4-14(19)20)10-11-22-13-7-5-12(16)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyKEBDRJVDYHRPTJ-UHFFFAOYSA-N
MW373.25 g/mol
LogP2.72
Rot. Bonds9

About 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid

4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid (PubChem CID 122023110) has the molecular formula C15H21BrN2O4 and a molecular weight of 373.25 g/mol. Its IUPAC name is 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
PubChem CID122023110
Molecular FormulaC15H21BrN2O4
Molecular Weight373.25 g/mol
Exact Mass372.07
IUPAC Name4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
SMILESCCN(CCOc1ccc(Br)cc1)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H21BrN2O4/c1-2-18(15(21)17-9-3-4-14(19)20)10-11-22-13-7-5-12(16)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyKEBDRJVDYHRPTJ-UHFFFAOYSA-N
XLogP2.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid
CID 122019494
4-(diethylcarbamoylamino)butanoic acid
CID 28511499
3-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpropanamide
CID 119336178
3-[3-(4-tert-butylphenoxy)propyl]-1-ethyl-1-(2-hydroxyethyl)urea
CID 108882833
4-amino-N-[2-(4-bromophenoxy)ethyl]-N-ethylpentanamide
CID 120563461
N-[2-(4-bromophenoxy)ethyl]-N-ethyl-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119805687
3-[ethyl-[(4-propoxyphenyl)carbamoyl]amino]propanoic acid
CID 62327824
3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
1,3-bis[2-(diethylamino)ethyl]-1-(2-phenoxyethyl)urea
CID 14855287
4-[[ethyl-[2-(1,3-thiazol-2-yl)ethyl]carbamoyl]amino]butanoic acid
CID 122023020
3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
3-[2-(4-bromophenoxy)ethyl-ethylamino]butanoic acid
CID 62827483

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid (CID 122023110) is 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid is CCN(CCOc1ccc(Br)cc1)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid?
The InChIKey is KEBDRJVDYHRPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O4/c1-2-18(15(21)17-9-3-4-14(19)20)10-11-22-13-7-5-12(16)6-8-13/h5-8H,2-4,9-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid?
4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid has a molecular weight of 373.25 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 122023110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).