ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate

C20H25N3O3 — CID 109195810

IUPACethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCCCCNC(=O)c1ccc(Nc2ccccc2C(=O)OCC)cn1
InChIInChI=1S/C20H25N3O3/c1-3-5-8-13-21-19(24)18-12-11-15(14-22-18)23-17-10-7-6-9-16(17)20(25)26-4-2/h6-7,9-12,14,23H,3-5,8,13H2,1-2H3,(H,21,24)
InChIKeyLRSNJHVXOCKUFL-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.92
Rot. Bonds9

About ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate

ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate (PubChem CID 109195810) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
PubChem CID109195810
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
SMILESCCCCCNC(=O)c1ccc(Nc2ccccc2C(=O)OCC)cn1
InChIInChI=1S/C20H25N3O3/c1-3-5-8-13-21-19(24)18-12-11-15(14-22-18)23-17-10-7-6-9-16(17)20(25)26-4-2/h6-7,9-12,14,23H,3-5,8,13H2,1-2H3,(H,21,24)
InChIKeyLRSNJHVXOCKUFL-UHFFFAOYSA-N
XLogP3.92
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195914
ethyl 2-[[6-[(2-methylphenyl)methylcarbamoyl]-3-pyridinyl]amino]benzoate
CID 109188236
ethyl 2-[[6-(pyridin-2-ylmethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109191014
ethyl 2-[[6-[(2-methoxyphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109199714
ethyl 2-[[5-(2,5-dimethylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109198079
ethyl 2-[[5-(2-methoxyethylamino)pyridine-2-carbonyl]amino]benzoate
CID 109184186
ethyl 2-[[6-(butylsulfonylamino)-3-pyridinyl]amino]benzoate
CID 113037031
ethyl 2-[[5-(propan-2-ylamino)pyridine-2-carbonyl]amino]benzoate
CID 109179823
ethyl 4-[[6-(propylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109179210
ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109107303
methyl 2-[[6-[butyl(methyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109195986
ethyl 2-[[6-[(4-chlorobenzoyl)amino]-3-pyridinyl]amino]benzoate
CID 113037011

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate (CID 109195810) is ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate is CCCCCNC(=O)c1ccc(Nc2ccccc2C(=O)OCC)cn1.
What is the InChIKey of ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate?
The InChIKey is LRSNJHVXOCKUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-5-8-13-21-19(24)18-12-11-15(14-22-18)23-17-10-7-6-9-16(17)20(25)26-4-2/h6-7,9-12,14,23H,3-5,8,13H2,1-2H3,(H,21,24).
What are the key properties of ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate?
ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 109195810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).