ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate

C21H25N3O4 — CID 109107303

IUPACethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
SMILESCCCCCNC(=O)c1cncc(C(=O)Nc2ccccc2C(=O)OCC)c1
InChIInChI=1S/C21H25N3O4/c1-3-5-8-11-23-19(25)15-12-16(14-22-13-15)20(26)24-18-10-7-6-9-17(18)21(27)28-4-2/h6-7,9-10,12-14H,3-5,8,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWECTVNJBCZZWQB-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.43
Rot. Bonds9

About ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate

ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate (PubChem CID 109107303) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
PubChem CID109107303
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
SMILESCCCCCNC(=O)c1cncc(C(=O)Nc2ccccc2C(=O)OCC)c1
InChIInChI=1S/C21H25N3O4/c1-3-5-8-11-23-19(25)15-12-16(14-22-13-15)20(26)24-18-10-7-6-9-17(18)21(27)28-4-2/h6-7,9-10,12-14H,3-5,8,11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyWECTVNJBCZZWQB-UHFFFAOYSA-N
XLogP3.43
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[5-[3-(dimethylamino)propylcarbamoyl]pyridine-3-carbonyl]amino]benzoate
CID 109104386
methyl 2-[[5-(pentylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240079
3-N-butyl-5-N-(2-fluorophenyl)pyridine-3,5-dicarboxamide
CID 109102018
3-N-butyl-5-N-(2-ethylphenyl)pyridine-3,5-dicarboxamide
CID 109102007
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
5-N-(2,5-dimethylphenyl)-3-N-pentylpyridine-3,5-dicarboxamide
CID 109107229
ethyl 2-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195914
ethyl 2-[[5-(2,4-difluoroanilino)pyridine-3-carbonyl]amino]benzoate
CID 109246267
3-N-butyl-5-N-(3-chloro-2-methylphenyl)pyridine-3,5-dicarboxamide
CID 109102023
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
ethyl 2-[[5-[(2,4-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109242711
methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109089904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate (CID 109107303) is ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate is CCCCCNC(=O)c1cncc(C(=O)Nc2ccccc2C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
The InChIKey is WECTVNJBCZZWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-5-8-11-23-19(25)15-12-16(14-22-13-15)20(26)24-18-10-7-6-9-17(18)21(27)28-4-2/h6-7,9-10,12-14H,3-5,8,11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate?
ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 109107303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).