2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline

C21H21N5O2 — CID 14650383

IUPAC2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESCc1cc(OCc2ccc3ccccc3n2)ccc1OCCCc1nn[nH]n1
InChIInChI=1S/C21H21N5O2/c1-15-13-18(10-11-20(15)27-12-4-7-21-23-25-26-24-21)28-14-17-9-8-16-5-2-3-6-19(16)22-17/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,23,24,25,26)
InChIKeyGTHFHADQTUOWAA-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.65
Rot. Bonds8

About 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline

2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline (PubChem CID 14650383) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
PubChem CID14650383
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline
SMILESCc1cc(OCc2ccc3ccccc3n2)ccc1OCCCc1nn[nH]n1
InChIInChI=1S/C21H21N5O2/c1-15-13-18(10-11-20(15)27-12-4-7-21-23-25-26-24-21)28-14-17-9-8-16-5-2-3-6-19(16)22-17/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,23,24,25,26)
InChIKeyGTHFHADQTUOWAA-UHFFFAOYSA-N
XLogP3.65
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.65
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 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline (CID 14650383) is 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline is Cc1cc(OCc2ccc3ccccc3n2)ccc1OCCCc1nn[nH]n1.
What is the InChIKey of 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
The InChIKey is GTHFHADQTUOWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-15-13-18(10-11-20(15)27-12-4-7-21-23-25-26-24-21)28-14-17-9-8-16-5-2-3-6-19(16)22-17/h2-3,5-6,8-11,13H,4,7,12,14H2,1H3,(H,23,24,25,26).
What are the key properties of 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline?
2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline has a molecular weight of 375.43 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-4-[3-(2H-tetrazol-5-yl)propoxy]phenoxy]methyl]quinoline is sourced from PubChem (CID 14650383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).