2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine

C28H33N5O — CID 11547016

IUPAC2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
SMILESCC(C)n1nnnc1-c1ccc(C(C)(c2ccc(OCc3ccccn3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C28H33N5O/c1-20(2)33-26(30-31-32-33)21-10-12-22(13-11-21)28(6,27(3,4)5)23-14-16-25(17-15-23)34-19-24-9-7-8-18-29-24/h7-18,20H,19H2,1-6H3
InChIKeyIOAZURNASJBFEJ-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.25
Rot. Bonds7

About 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine

2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine (PubChem CID 11547016) has the molecular formula C28H33N5O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
PubChem CID11547016
Molecular FormulaC28H33N5O
Molecular Weight455.61 g/mol
Exact Mass455.27
IUPAC Name2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
SMILESCC(C)n1nnnc1-c1ccc(C(C)(c2ccc(OCc3ccccn3)cc2)C(C)(C)C)cc1
InChIInChI=1S/C28H33N5O/c1-20(2)33-26(30-31-32-33)21-10-12-22(13-11-21)28(6,27(3,4)5)23-14-16-25(17-15-23)34-19-24-9-7-8-18-29-24/h7-18,20H,19H2,1-6H3
InChIKeyIOAZURNASJBFEJ-UHFFFAOYSA-N
XLogP6.25
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine with MolForge

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Related Compounds

2-[[4-[3-methyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine
CID 11611957
5-[4-[3,3-dimethyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1,3,4-oxadiazol-2-amine
CID 11711628
2-[[4-[1-cyclobutyl-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine
CID 11568070
2-[[4-[1-(1-methylcyclobutyl)-1-[4-(1-methyltetrazol-5-yl)phenyl]ethyl]phenoxy]methyl]pyridine
CID 11510469
2-[[4-[[4-[1-(difluoromethyl)tetrazol-5-yl]phenyl]-(1-methylcyclopropyl)methyl]phenoxy]methyl]pyridine
CID 11640896
2-[[4-[1-[4-(1-ethyltetrazol-5-yl)phenyl]-1-(1-methylcyclopropyl)ethyl]phenoxy]methyl]pyridine
CID 11626325
3-chloro-6-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]pyridazine
CID 59416741
3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 59416652
2-bromo-2-[4-(pyridin-2-ylmethoxy)phenyl]propanoic acid
CID 91416861
2-[3-[4-[3-methyl-2-[4-(pyridin-2-ylmethoxy)phenyl]butan-2-yl]phenyl]-1H-1,2,4-triazol-5-yl]propan-2-amine
CID 59416726
(1R)-1-[4-(pyridin-2-ylmethoxy)phenyl]ethanamine
CID 30121102
2-[[4-(tetrazol-1-yl)phenoxy]methyl]pyridine
CID 16764721

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine (CID 11547016) is 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine is CC(C)n1nnnc1-c1ccc(C(C)(c2ccc(OCc3ccccn3)cc2)C(C)(C)C)cc1.
What is the InChIKey of 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine?
The InChIKey is IOAZURNASJBFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O/c1-20(2)33-26(30-31-32-33)21-10-12-22(13-11-21)28(6,27(3,4)5)23-14-16-25(17-15-23)34-19-24-9-7-8-18-29-24/h7-18,20H,19H2,1-6H3.
What are the key properties of 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine?
2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine has a molecular weight of 455.61 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3,3-dimethyl-2-[4-(1-propan-2-yltetrazol-5-yl)phenyl]butan-2-yl]phenoxy]methyl]pyridine is sourced from PubChem (CID 11547016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).