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

C21H21N5O — CID 14742711

IUPAC2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1cc(CCCCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H21N5O/c1(4-11-21-23-25-26-24-21)6-16-7-5-9-19(14-16)27-15-18-13-12-17-8-2-3-10-20(17)22-18/h2-3,5,7-10,12-14H,1,4,6,11,15H2,(H,23,24,25,26)
InChIKeyYKYNDIGNKWVGIO-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.89
Rot. Bonds8

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

2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (PubChem CID 14742711) has the molecular formula C21H21N5O and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
PubChem CID14742711
Molecular FormulaC21H21N5O
Molecular Weight359.43 g/mol
Exact Mass359.17
IUPAC Name2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline
SMILESc1cc(CCCCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C21H21N5O/c1(4-11-21-23-25-26-24-21)6-16-7-5-9-19(14-16)27-15-18-13-12-17-8-2-3-10-20(17)22-18/h2-3,5,7-10,12-14H,1,4,6,11,15H2,(H,23,24,25,26)
InChIKeyYKYNDIGNKWVGIO-UHFFFAOYSA-N
XLogP3.89
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.89
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 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline (CID 14742711) is 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is c1cc(CCCCc2nn[nH]n2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
The InChIKey is YKYNDIGNKWVGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O/c1(4-11-21-23-25-26-24-21)6-16-7-5-9-19(14-16)27-15-18-13-12-17-8-2-3-10-20(17)22-18/h2-3,5,7-10,12-14H,1,4,6,11,15H2,(H,23,24,25,26).
What are the key properties of 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline?
2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline has a molecular weight of 359.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2H-tetrazol-5-yl)butyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 14742711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).