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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Related Compounds

1-[3-(4-fluorophenoxy)propyl]-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
CID 82365300
1-pentyl-5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridine
CID 82365240
1-(4-methylphenyl)-2-[5-(2H-tetrazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 82365269
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
1-[3-(4-propylphenoxy)propyl]azepane
CID 91586553
1-methyl-2-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 155962208
1-(3-methylbutyl)-3-[1-[3-[4-(2H-tetrazol-5-yl)phenoxy]propyl]piperidin-4-yl]indole
CID 23444861
2-[4-[6-(4-ethylphenoxy)hexyl]piperazin-1-yl]-1,3-thiazole
CID 57388883
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
2-(4-ethylphenoxy)ethanimidamide
CID 24709698
2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimine
CID 143109562
4-[2-(4-ethylphenoxy)ethyl]-1-(4-methylpentyl)piperidine
CID 146312573

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).