butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate

C27H30N2O3 — CID 84554578

IUPACbutyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)c2cccc(CNc3ccccc3CC)c2)c1
InChIInChI=1S/C27H30N2O3/c1-3-5-16-32-27(31)23-13-9-14-24(18-23)29-26(30)22-12-8-10-20(17-22)19-28-25-15-7-6-11-21(25)4-2/h6-15,17-18,28H,3-5,16,19H2,1-2H3,(H,29,30)
InChIKeyBGHUSMKPPJPDBF-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.07
Rot. Bonds10

About butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate

butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate (PubChem CID 84554578) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
PubChem CID84554578
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Namebutyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)c2cccc(CNc3ccccc3CC)c2)c1
InChIInChI=1S/C27H30N2O3/c1-3-5-16-32-27(31)23-13-9-14-24(18-23)29-26(30)22-12-8-10-20(17-22)19-28-25-15-7-6-11-21(25)4-2/h6-15,17-18,28H,3-5,16,19H2,1-2H3,(H,29,30)
InChIKeyBGHUSMKPPJPDBF-UHFFFAOYSA-N
XLogP6.07
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoic acid
CID 84554499
N-(3-bromophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554489
N-(3-acetamidophenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554547
methyl 4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554562
butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
3-[(2-ethylanilino)methyl]-N-(4-sulfamoylphenyl)benzamide
CID 84554523
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
N-(2,4-dimethoxyphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554519
[4-[[3-[(2-ethylanilino)methyl]benzoyl]amino]phenyl] thiocyanate
CID 84554554
3-[(2-ethylanilino)methyl]-N-(3-fluoro-4-nitrophenyl)benzamide
CID 84554658
N-(2,5-dimethylphenyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84554469
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate?
The IUPAC name of butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate (CID 84554578) is butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate.
What is the SMILES notation for butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate?
The canonical SMILES for butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate is CCCCOC(=O)c1cccc(NC(=O)c2cccc(CNc3ccccc3CC)c2)c1.
What is the InChIKey of butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate?
The InChIKey is BGHUSMKPPJPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-3-5-16-32-27(31)23-13-9-14-24(18-23)29-26(30)22-12-8-10-20(17-22)19-28-25-15-7-6-11-21(25)4-2/h6-15,17-18,28H,3-5,16,19H2,1-2H3,(H,29,30).
What are the key properties of butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate?
butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate has a molecular weight of 430.55 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 84554578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).