1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

C16H21N5O2 — CID 95996770

IUPAC1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCOc1ccccc1OCCCN1CCC=C(c2nn[nH]n2)C1
InChIInChI=1S/C16H21N5O2/c1-22-14-7-2-3-8-15(14)23-11-5-10-21-9-4-6-13(12-21)16-17-19-20-18-16/h2-3,6-8H,4-5,9-12H2,1H3,(H,17,18,19,20)
InChIKeyXTKLUSNDIVDWMS-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.77
Rot. Bonds7

About 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (PubChem CID 95996770) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
PubChem CID95996770
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCOc1ccccc1OCCCN1CCC=C(c2nn[nH]n2)C1
InChIInChI=1S/C16H21N5O2/c1-22-14-7-2-3-8-15(14)23-11-5-10-21-9-4-6-13(12-21)16-17-19-20-18-16/h2-3,6-8H,4-5,9-12H2,1H3,(H,17,18,19,20)
InChIKeyXTKLUSNDIVDWMS-UHFFFAOYSA-N
XLogP1.77
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (CID 95996770) is 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is COc1ccccc1OCCCN1CCC=C(c2nn[nH]n2)C1.
What is the InChIKey of 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is XTKLUSNDIVDWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-22-14-7-2-3-8-15(14)23-11-5-10-21-9-4-6-13(12-21)16-17-19-20-18-16/h2-3,6-8H,4-5,9-12H2,1H3,(H,17,18,19,20).
What are the key properties of 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 315.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 95996770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).