N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide

C17H18N6O2 — CID 154635329

IUPACN-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIInChI=1S/C17H18N6O2/c1-2-3-10-25-16-5-4-14(11-15(16)23-12-19-21-22-23)20-17(24)13-6-8-18-9-7-13/h4-9,11-12H,2-3,10H2,1H3,(H,20,24)
InChIKeyKYTVZRVTJSHSTR-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.49
Rot. Bonds7

About N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide

N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide (PubChem CID 154635329) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
PubChem CID154635329
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC NameN-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIInChI=1S/C17H18N6O2/c1-2-3-10-25-16-5-4-14(11-15(16)23-12-19-21-22-23)20-17(24)13-6-8-18-9-7-13/h4-9,11-12H,2-3,10H2,1H3,(H,20,24)
InChIKeyKYTVZRVTJSHSTR-UHFFFAOYSA-N
XLogP2.49
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide (CID 154635329) is N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide is CCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1.
What is the InChIKey of N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
The InChIKey is KYTVZRVTJSHSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-2-3-10-25-16-5-4-14(11-15(16)23-12-19-21-22-23)20-17(24)13-6-8-18-9-7-13/h4-9,11-12H,2-3,10H2,1H3,(H,20,24).
What are the key properties of N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-butoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 154635329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).