2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate

C17H18N2O3 — CID 719345

IUPAC2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C17H18N2O3/c1-12(2)11-22-17(21)14-3-5-15(6-4-14)19-16(20)13-7-9-18-10-8-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyVXQCPUCWXDPWHU-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.15
Rot. Bonds5

About 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate

2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate (PubChem CID 719345) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate
PubChem CID719345
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C17H18N2O3/c1-12(2)11-22-17(21)14-3-5-15(6-4-14)19-16(20)13-7-9-18-10-8-13/h3-10,12H,11H2,1-2H3,(H,19,20)
InChIKeyVXQCPUCWXDPWHU-UHFFFAOYSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate?
The IUPAC name of 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate (CID 719345) is 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate.
What is the SMILES notation for 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate?
The canonical SMILES for 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate is CC(C)COC(=O)c1ccc(NC(=O)c2ccncc2)cc1.
What is the InChIKey of 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate?
The InChIKey is VXQCPUCWXDPWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(2)11-22-17(21)14-3-5-15(6-4-14)19-16(20)13-7-9-18-10-8-13/h3-10,12H,11H2,1-2H3,(H,19,20).
What are the key properties of 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate?
2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(pyridine-4-carbonylamino)benzoate is sourced from PubChem (CID 719345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).