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

C21H25N3O4 — CID 109089636

IUPACethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)NCCC(C)C)ccn1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)16-7-5-6-8-17(16)24-20(26)18-13-15(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)
InChIKeyOKBFMXFLJWNOSR-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.29
Rot. Bonds8

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

ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate (PubChem CID 109089636) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
PubChem CID109089636
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)NCCC(C)C)ccn1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)16-7-5-6-8-17(16)24-20(26)18-13-15(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)
InChIKeyOKBFMXFLJWNOSR-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-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109089625
ethyl 2-[[2-(cyclopentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109081013
ethyl 2-[[2-(prop-2-enylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109079172
methyl 2-[[4-(pentylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109089807
ethyl 2-[[2-(dipropylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109090611
2-N-(2,6-dimethylphenyl)-4-N-(3-methylbutyl)pyridine-2,4-dicarboxamide
CID 109089566
ethyl 2-[[4-(morpholine-4-carbonyl)pyridine-2-carbonyl]amino]benzoate
CID 109082942
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
methyl 2-[[2-(pentylcarbamoyl)pyridine-4-carbonyl]amino]benzoate
CID 109089904
ethyl 2-[[2-(azepane-1-carbonyl)pyridine-4-carbonyl]amino]benzoate
CID 109090798
methyl 2-[[4-[(2-methylphenyl)carbamoyl]pyridine-2-carbonyl]amino]benzoate
CID 109091033
ethyl 2-[[2-(butylamino)pyridine-4-carbonyl]amino]benzoate
CID 109165643

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate (CID 109089636) is ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1cc(C(=O)NCCC(C)C)ccn1.
What is the InChIKey of ethyl 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
The InChIKey is OKBFMXFLJWNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-28-21(27)16-7-5-6-8-17(16)24-20(26)18-13-15(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 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate?
ethyl 2-[[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 2-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate is sourced from PubChem (CID 109089636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).