ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate

C21H25N3O4 — CID 109089625

IUPACethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C(=O)NCCC(C)C)ccn2)cc1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)15-5-7-17(8-6-15)24-20(26)18-13-16(10-12-22-18)19(25)23-11-9-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyAUFHEZAMXFFFPZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.29
Rot. Bonds8

About ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate

ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109089625) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109089625
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc(C(=O)NCCC(C)C)ccn2)cc1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)15-5-7-17(8-6-15)24-20(26)18-13-16(10-12-22-18)19(25)23-11-9-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyAUFHEZAMXFFFPZ-UHFFFAOYSA-N
XLogP3.29
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 109217360
ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
CID 109056240
ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109089636
4-N-(3,4-dimethylphenyl)-2-N-(3-methylbutyl)pyridine-2,4-dicarboxamide
CID 109089662
2-N-(2,6-dimethylphenyl)-4-N-(3-methylbutyl)pyridine-2,4-dicarboxamide
CID 109089566
ethyl 4-[[4-(2,6-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222565
4-N-(2-methylpropyl)-2-N-propylpyridine-2,4-dicarboxamide
CID 109077815
2-N-(4-ethoxyphenyl)-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078141
4-N-butyl-2-N-(4-chlorophenyl)pyridine-2,4-dicarboxamide
CID 109079293
2-N-(4-methylphenyl)-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078101
2-N-(4-ethylphenyl)-4-N-(2-phenylethyl)pyridine-2,4-dicarboxamide
CID 109087726
ethyl 4-[[4-(2-methoxyethylcarbamoyl)-2-pyridinyl]amino]benzoate
CID 109166844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate (CID 109089625) is ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc(C(=O)NCCC(C)C)ccn2)cc1.
What is the InChIKey of ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is AUFHEZAMXFFFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-28-21(27)15-5-7-17(8-6-15)24-20(26)18-13-16(10-12-22-18)19(25)23-11-9-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109089625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).