N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide

C17H17N3O2 — CID 141478659

IUPACN-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2cccnc2)cc1C#N
InChIInChI=1S/C17H17N3O2/c1-2-3-9-22-16-7-6-15(10-14(16)11-18)20-17(21)13-5-4-8-19-12-13/h4-8,10,12H,2-3,9H2,1H3,(H,20,21)
InChIKeyCTIRIDKJAPWRJI-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.38
Rot. Bonds6

About N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide

N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide (PubChem CID 141478659) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide
PubChem CID141478659
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC NameN-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2cccnc2)cc1C#N
InChIInChI=1S/C17H17N3O2/c1-2-3-9-22-16-7-6-15(10-14(16)11-18)20-17(21)13-5-4-8-19-12-13/h4-8,10,12H,2-3,9H2,1H3,(H,20,21)
InChIKeyCTIRIDKJAPWRJI-UHFFFAOYSA-N
XLogP3.38
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide?
The IUPAC name of N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide (CID 141478659) is N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide is CCCCOc1ccc(NC(=O)c2cccnc2)cc1C#N.
What is the InChIKey of N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide?
The InChIKey is CTIRIDKJAPWRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-2-3-9-22-16-7-6-15(10-14(16)11-18)20-17(21)13-5-4-8-19-12-13/h4-8,10,12H,2-3,9H2,1H3,(H,20,21).
What are the key properties of N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide?
N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide has a molecular weight of 295.34 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxy-3-cyanophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 141478659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).