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

C18H20N6O2 — CID 154635326

IUPACN-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
SMILESCCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIInChI=1S/C18H20N6O2/c1-2-3-4-11-26-17-6-5-15(12-16(17)24-13-20-22-23-24)21-18(25)14-7-9-19-10-8-14/h5-10,12-13H,2-4,11H2,1H3,(H,21,25)
InChIKeyXLTKUEUXSSOXEC-UHFFFAOYSA-N
MW352.40 g/mol
LogP2.88
Rot. Bonds8

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

N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide (PubChem CID 154635326) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
PubChem CID154635326
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC NameN-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide
SMILESCCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIInChI=1S/C18H20N6O2/c1-2-3-4-11-26-17-6-5-15(12-16(17)24-13-20-22-23-24)21-18(25)14-7-9-19-10-8-14/h5-10,12-13H,2-4,11H2,1H3,(H,21,25)
InChIKeyXLTKUEUXSSOXEC-UHFFFAOYSA-N
XLogP2.88
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.88
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-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
The IUPAC name of N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide (CID 154635326) is N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide is CCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1.
What is the InChIKey of N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
The InChIKey is XLTKUEUXSSOXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-2-3-4-11-26-17-6-5-15(12-16(17)24-13-20-22-23-24)21-18(25)14-7-9-19-10-8-14/h5-10,12-13H,2-4,11H2,1H3,(H,21,25).
What are the key properties of N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide?
N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide has a molecular weight of 352.40 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-pentoxy-3-(tetrazol-1-yl)phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 154635326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).