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

C20H25N3O3 — CID 109217360

IUPACethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCC(C)C)c2)cc1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)15-5-7-16(8-6-15)23-17-10-12-21-18(13-17)19(24)22-11-9-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyDYAOYNXSCCFKIH-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.78
Rot. Bonds8

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

ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate (PubChem CID 109217360) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
PubChem CID109217360
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Nameethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCC(C)C)c2)cc1
InChIInChI=1S/C20H25N3O3/c1-4-26-20(25)15-5-7-16(8-6-15)23-17-10-12-21-18(13-17)19(24)22-11-9-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyDYAOYNXSCCFKIH-UHFFFAOYSA-N
XLogP3.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethoxyanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109217326
ethyl 4-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207240
ethyl 4-[[4-(3-methylbutylcarbamoyl)pyridine-2-carbonyl]amino]benzoate
CID 109089625
4-(4-cyanoanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109217376
ethyl 4-[[2-[2-(cyclohexen-1-yl)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109205527
4-(2-ethoxyanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109217325
ethyl 4-[[2-[(3,4-difluorophenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109222573
ethyl 4-[[4-(2-methylpropylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109297055
ethyl 4-[[4-(2,6-difluoroanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222565
4-(2,6-dichloroanilino)-N-(3-methylbutyl)pyridine-2-carboxamide
CID 109217368
ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
CID 109056240
ethyl 4-[[6-(propylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109179210

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate (CID 109217360) is ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(C(=O)NCCC(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate?
The InChIKey is DYAOYNXSCCFKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-4-26-20(25)15-5-7-16(8-6-15)23-17-10-12-21-18(13-17)19(24)22-11-9-14(2)3/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate?
ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate has a molecular weight of 355.44 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-methylbutylcarbamoyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109217360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).