butyl 3-(pyridine-4-carbonylamino)benzoate

C17H18N2O3 — CID 19171649

IUPACbutyl 3-(pyridine-4-carbonylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C17H18N2O3/c1-2-3-11-22-17(21)14-5-4-6-15(12-14)19-16(20)13-7-9-18-10-8-13/h4-10,12H,2-3,11H2,1H3,(H,19,20)
InChIKeyZBHHYCCMBKIYLZ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.29
Rot. Bonds6

About butyl 3-(pyridine-4-carbonylamino)benzoate

butyl 3-(pyridine-4-carbonylamino)benzoate (PubChem CID 19171649) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is butyl 3-(pyridine-4-carbonylamino)benzoate.

Molecular Properties

Compound Namebutyl 3-(pyridine-4-carbonylamino)benzoate
PubChem CID19171649
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebutyl 3-(pyridine-4-carbonylamino)benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)c2ccncc2)c1
InChIInChI=1S/C17H18N2O3/c1-2-3-11-22-17(21)14-5-4-6-15(12-14)19-16(20)13-7-9-18-10-8-13/h4-10,12H,2-3,11H2,1H3,(H,19,20)
InChIKeyZBHHYCCMBKIYLZ-UHFFFAOYSA-N
XLogP3.29
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.29
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

butyl 3-[(3-methoxybenzoyl)amino]benzoate
CID 19166278
hexyl 4-(pyridine-4-carbonylamino)benzoate
CID 19171743
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
pentyl 4-[(3-methylphenyl)carbamoyl]benzoate
CID 91735601
butyl 3-[[3-[(2-ethylanilino)methyl]benzoyl]amino]benzoate
CID 84554578
butyl 3-carbamoylbenzoate
CID 112725414
pentyl pyridine-4-carboxylate
CID 531655
N-[3-[(4-butoxybenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 46547921
butyl 3-[(3-methylbenzoyl)carbamothioylamino]benzoate
CID 2788313
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520

Frequently Asked Questions

What is the IUPAC name of butyl 3-(pyridine-4-carbonylamino)benzoate?
The IUPAC name of butyl 3-(pyridine-4-carbonylamino)benzoate (CID 19171649) is butyl 3-(pyridine-4-carbonylamino)benzoate.
What is the SMILES notation for butyl 3-(pyridine-4-carbonylamino)benzoate?
The canonical SMILES for butyl 3-(pyridine-4-carbonylamino)benzoate is CCCCOC(=O)c1cccc(NC(=O)c2ccncc2)c1.
What is the InChIKey of butyl 3-(pyridine-4-carbonylamino)benzoate?
The InChIKey is ZBHHYCCMBKIYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-2-3-11-22-17(21)14-5-4-6-15(12-14)19-16(20)13-7-9-18-10-8-13/h4-10,12H,2-3,11H2,1H3,(H,19,20).
What are the key properties of butyl 3-(pyridine-4-carbonylamino)benzoate?
butyl 3-(pyridine-4-carbonylamino)benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(pyridine-4-carbonylamino)benzoate is sourced from PubChem (CID 19171649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).