butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate

C19H20BrNO3 — CID 108785571

IUPACbutyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO3/c1-2-3-12-24-19(23)16-6-4-5-7-17(16)21-18(22)13-14-8-10-15(20)11-9-14/h4-11H,2-3,12-13H2,1H3,(H,21,22)
InChIKeyOECAKHSJIAWWFM-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.59
Rot. Bonds7

About butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate

butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate (PubChem CID 108785571) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate
PubChem CID108785571
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Namebutyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccccc1NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C19H20BrNO3/c1-2-3-12-24-19(23)16-6-4-5-7-17(16)21-18(22)13-14-8-10-15(20)11-9-14/h4-11H,2-3,12-13H2,1H3,(H,21,22)
InChIKeyOECAKHSJIAWWFM-UHFFFAOYSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[(4-bromophenyl)methylcarbamoylamino]benzoate
CID 108899421
butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
CID 3692133
2-O-[2-(4-bromophenyl)ethyl] 1-O-tridecyl benzene-1,2-dicarboxylate
CID 91727885
butyl 2-[(2-sulfanylphenyl)carbamoylamino]benzoate
CID 108886349
dibutyl benzene-1,2-dicarboxylate
CID 69108201
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30684694
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
butyl 2-[[2-oxo-2-(pyrimidin-2-ylamino)acetyl]amino]benzoate
CID 108514572
butyl 2-[(4-propylphenoxy)methylcarbamoylamino]benzoate
CID 108879441
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
2-O-[(3-bromophenyl)methyl] 1-O-butyl benzene-1,2-dicarboxylate
CID 91720489
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate?
The IUPAC name of butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate (CID 108785571) is butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate.
What is the SMILES notation for butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate?
The canonical SMILES for butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate is CCCCOC(=O)c1ccccc1NC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate?
The InChIKey is OECAKHSJIAWWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-2-3-12-24-19(23)16-6-4-5-7-17(16)21-18(22)13-14-8-10-15(20)11-9-14/h4-11H,2-3,12-13H2,1H3,(H,21,22).
What are the key properties of butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate?
butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate has a molecular weight of 390.28 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(4-bromophenyl)acetyl]amino]benzoate is sourced from PubChem (CID 108785571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).