1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

C17H23N5O — CID 95996756

IUPAC1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCCc1ccc(OCCCN2CCC=C(c3nn[nH]n3)C2)cc1
InChIInChI=1S/C17H23N5O/c1-2-14-6-8-16(9-7-14)23-12-4-11-22-10-3-5-15(13-22)17-18-20-21-19-17/h5-9H,2-4,10-13H2,1H3,(H,18,19,20,21)
InChIKeyVFHIXYYEQHUESA-UHFFFAOYSA-N
MW313.41 g/mol
LogP2.32
Rot. Bonds7

About 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine

1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (PubChem CID 95996756) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
PubChem CID95996756
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
SMILESCCc1ccc(OCCCN2CCC=C(c3nn[nH]n3)C2)cc1
InChIInChI=1S/C17H23N5O/c1-2-14-6-8-16(9-7-14)23-12-4-11-22-10-3-5-15(13-22)17-18-20-21-19-17/h5-9H,2-4,10-13H2,1H3,(H,18,19,20,21)
InChIKeyVFHIXYYEQHUESA-UHFFFAOYSA-N
XLogP2.32
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine (CID 95996756) is 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is CCc1ccc(OCCCN2CCC=C(c3nn[nH]n3)C2)cc1.
What is the InChIKey of 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
The InChIKey is VFHIXYYEQHUESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-2-14-6-8-16(9-7-14)23-12-4-11-22-10-3-5-15(13-22)17-18-20-21-19-17/h5-9H,2-4,10-13H2,1H3,(H,18,19,20,21).
What are the key properties of 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine?
1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine has a molecular weight of 313.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylphenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 95996756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).