(E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine

C23H28N6O3 — CID 118975040

IUPAC(E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine
SMILESC/C(=N\OCc1ccc(C)cc1)c1ccc(OCc2nnnn2CC2CCOCC2)nc1
InChIInChI=1S/C23H28N6O3/c1-17-3-5-20(6-4-17)15-32-26-18(2)21-7-8-23(24-13-21)31-16-22-25-27-28-29(22)14-19-9-11-30-12-10-19/h3-8,13,19H,9-12,14-16H2,1-2H3/b26-18+
InChIKeyWLEDBXDHABADDR-NLRVBDNBSA-N
MW436.52 g/mol
LogP3.32
Rot. Bonds9

About (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine

(E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine (PubChem CID 118975040) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine.

Molecular Properties

Compound Name(E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine
PubChem CID118975040
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name(E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine
SMILESC/C(=N\OCc1ccc(C)cc1)c1ccc(OCc2nnnn2CC2CCOCC2)nc1
InChIInChI=1S/C23H28N6O3/c1-17-3-5-20(6-4-17)15-32-26-18(2)21-7-8-23(24-13-21)31-16-22-25-27-28-29(22)14-19-9-11-30-12-10-19/h3-8,13,19H,9-12,14-16H2,1-2H3/b26-18+
InChIKeyWLEDBXDHABADDR-NLRVBDNBSA-N
XLogP3.32
TPSA96.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine?
The IUPAC name of (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine (CID 118975040) is (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine.
What is the SMILES notation for (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine?
The canonical SMILES for (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine is C/C(=N\OCc1ccc(C)cc1)c1ccc(OCc2nnnn2CC2CCOCC2)nc1.
What is the InChIKey of (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine?
The InChIKey is WLEDBXDHABADDR-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-17-3-5-20(6-4-17)15-32-26-18(2)21-7-8-23(24-13-21)31-16-22-25-27-28-29(22)14-19-9-11-30-12-10-19/h3-8,13,19H,9-12,14-16H2,1-2H3/b26-18+.
What are the key properties of (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine?
(E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine has a molecular weight of 436.52 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methylphenyl)methoxy]-1-[6-[[1-(oxan-4-ylmethyl)tetrazol-5-yl]methoxy]-3-pyridinyl]ethanimine is sourced from PubChem (CID 118975040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).