methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate

C19H21N3O4 — CID 113020710

IUPACmethyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)C3CCOCC3)cn2)c1
InChIInChI=1S/C19H21N3O4/c1-25-19(24)14-3-2-4-15(11-14)21-17-6-5-16(12-20-17)22-18(23)13-7-9-26-10-8-13/h2-6,11-13H,7-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyIHRDVYKENDOTHR-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.98
Rot. Bonds5

About methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate

methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate (PubChem CID 113020710) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate
PubChem CID113020710
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(NC(=O)C3CCOCC3)cn2)c1
InChIInChI=1S/C19H21N3O4/c1-25-19(24)14-3-2-4-15(11-14)21-17-6-5-16(12-20-17)22-18(23)13-7-9-26-10-8-13/h2-6,11-13H,7-10H2,1H3,(H,20,21)(H,22,23)
InChIKeyIHRDVYKENDOTHR-UHFFFAOYSA-N
XLogP2.98
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[6-(oxolane-2-carbonylamino)-3-pyridinyl]amino]benzoate
CID 113035315
N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]oxane-4-carboxamide
CID 113020231
N-[6-(2,6-dimethylanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113017207
methyl 3-[[6-(cyclobutanecarbonylamino)pyridazin-3-yl]amino]benzoate
CID 113049442
N-[6-(3-chloro-4-fluoroanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113019012
N-[6-(2,4-dimethoxyanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113020060
N-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-3-pyridinyl]oxane-4-carboxamide
CID 113023357
N-[6-(3-fluoroanilino)-3-pyridinyl]cyclopropanecarboxamide
CID 113021257
N-[5-(3-cyanoanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113037203
N-[6-(2-cyanoanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113022700
methyl 3-[[5-[(3,4-difluorobenzoyl)amino]-2-pyridinyl]amino]benzoate
CID 113020698
N-[6-(4-bromo-2-methylanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113021511

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate?
The IUPAC name of methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate (CID 113020710) is methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate is COC(=O)c1cccc(Nc2ccc(NC(=O)C3CCOCC3)cn2)c1.
What is the InChIKey of methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate?
The InChIKey is IHRDVYKENDOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-25-19(24)14-3-2-4-15(11-14)21-17-6-5-16(12-20-17)22-18(23)13-7-9-26-10-8-13/h2-6,11-13H,7-10H2,1H3,(H,20,21)(H,22,23).
What are the key properties of methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate?
methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(oxane-4-carbonylamino)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 113020710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).