hexyl 4-(pyridine-4-carbonylamino)benzoate

C19H22N2O3 — CID 19171743

IUPAChexyl 4-(pyridine-4-carbonylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H22N2O3/c1-2-3-4-5-14-24-19(23)16-6-8-17(9-7-16)21-18(22)15-10-12-20-13-11-15/h6-13H,2-5,14H2,1H3,(H,21,22)
InChIKeyWOTBOORLZXHYQH-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.07
Rot. Bonds8

About hexyl 4-(pyridine-4-carbonylamino)benzoate

hexyl 4-(pyridine-4-carbonylamino)benzoate (PubChem CID 19171743) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is hexyl 4-(pyridine-4-carbonylamino)benzoate.

Molecular Properties

Compound Namehexyl 4-(pyridine-4-carbonylamino)benzoate
PubChem CID19171743
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namehexyl 4-(pyridine-4-carbonylamino)benzoate
SMILESCCCCCCOC(=O)c1ccc(NC(=O)c2ccncc2)cc1
InChIInChI=1S/C19H22N2O3/c1-2-3-4-5-14-24-19(23)16-6-8-17(9-7-16)21-18(22)15-10-12-20-13-11-15/h6-13H,2-5,14H2,1H3,(H,21,22)
InChIKeyWOTBOORLZXHYQH-UHFFFAOYSA-N
XLogP4.07
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

undecyl pyridine-4-carboxylate
CID 531738
nonyl pyridine-4-carboxylate
CID 531737
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
pentyl pyridine-4-carboxylate
CID 531655
butyl 3-(pyridine-4-carbonylamino)benzoate
CID 19171649
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-[(3-methylphenyl)carbamoyl]benzoate
CID 91735601
3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170770
hexyl 4-(furan-2-carbonylamino)benzoate
CID 19170342
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
CID 3544823

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(pyridine-4-carbonylamino)benzoate?
The IUPAC name of hexyl 4-(pyridine-4-carbonylamino)benzoate (CID 19171743) is hexyl 4-(pyridine-4-carbonylamino)benzoate.
What is the SMILES notation for hexyl 4-(pyridine-4-carbonylamino)benzoate?
The canonical SMILES for hexyl 4-(pyridine-4-carbonylamino)benzoate is CCCCCCOC(=O)c1ccc(NC(=O)c2ccncc2)cc1.
What is the InChIKey of hexyl 4-(pyridine-4-carbonylamino)benzoate?
The InChIKey is WOTBOORLZXHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-2-3-4-5-14-24-19(23)16-6-8-17(9-7-16)21-18(22)15-10-12-20-13-11-15/h6-13H,2-5,14H2,1H3,(H,21,22).
What are the key properties of hexyl 4-(pyridine-4-carbonylamino)benzoate?
hexyl 4-(pyridine-4-carbonylamino)benzoate has a molecular weight of 326.40 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(pyridine-4-carbonylamino)benzoate is sourced from PubChem (CID 19171743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).