ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate

C23H28BrNO4 — CID 43910716

IUPACethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate
SMILESCCCCOc1ccc(Br)cc1C(=O)N(CCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C23H28BrNO4/c1-3-5-15-29-21-12-11-19(24)16-20(21)23(27)25(14-13-22(26)28-4-2)17-18-9-7-6-8-10-18/h6-12,16H,3-5,13-15,17H2,1-2H3
InChIKeyYUOJQVKOJABBBG-UHFFFAOYSA-N
MW462.38 g/mol
LogP5.22
Rot. Bonds11

About ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate

ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate (PubChem CID 43910716) has the molecular formula C23H28BrNO4 and a molecular weight of 462.38 g/mol. Its IUPAC name is ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate
PubChem CID43910716
Molecular FormulaC23H28BrNO4
Molecular Weight462.38 g/mol
Exact Mass461.12
IUPAC Nameethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate
SMILESCCCCOc1ccc(Br)cc1C(=O)N(CCC(=O)OCC)Cc1ccccc1
InChIInChI=1S/C23H28BrNO4/c1-3-5-15-29-21-12-11-19(24)16-20(21)23(27)25(14-13-22(26)28-4-2)17-18-9-7-6-8-10-18/h6-12,16H,3-5,13-15,17H2,1-2H3
InChIKeyYUOJQVKOJABBBG-UHFFFAOYSA-N
XLogP5.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[benzyl-[5-bromo-2-(2-methoxyethoxy)benzoyl]amino]propanoate
CID 43910727
N-benzyl-N-[2-[benzyl-[5-bromo-2-(2-phenylethoxy)benzoyl]amino]ethyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046888
ethyl 3-[benzyl-(4-propoxybenzoyl)amino]propanoate
CID 43910678
N-(3-amino-3-oxopropyl)-5-bromo-2-ethoxy-N-(2-phenylethyl)benzamide
CID 54789789
3-aminonaphthalene-2-carboxylic acid;ethyl 3-[(3-aminonaphthalene-2-carbonyl)-benzylamino]propanoate
CID 157099227
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 3-[benzyl-[(4-bromo-2-fluorophenyl)carbamoyl]amino]propanoate
CID 4989631
ethyl 6-(4-bromo-2-carbamothioylphenoxy)hexanoate
CID 83136096
ethyl 3-[benzyl-[[3-bromo-4-(2-methoxyethoxy)benzoyl]carbamothioyl]amino]propanoate
CID 43910869
N-benzyl-5-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 65309508
5-bromo-2-butoxy-N'-(3-phenylpropanoyl)benzohydrazide
CID 17350208
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate (CID 43910716) is ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate is CCCCOc1ccc(Br)cc1C(=O)N(CCC(=O)OCC)Cc1ccccc1.
What is the InChIKey of ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate?
The InChIKey is YUOJQVKOJABBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrNO4/c1-3-5-15-29-21-12-11-19(24)16-20(21)23(27)25(14-13-22(26)28-4-2)17-18-9-7-6-8-10-18/h6-12,16H,3-5,13-15,17H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate?
ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate has a molecular weight of 462.38 g/mol, XLogP of 5.22, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-(5-bromo-2-butoxybenzoyl)amino]propanoate is sourced from PubChem (CID 43910716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).