(1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate

C14H17N3O3 — CID 53274841

IUPAC(1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate
SMILESC/C([O-])=N\c1on[n+](Cc2ccc(C)cc2)c1C(C)O
InChIInChI=1S/C14H17N3O3/c1-9-4-6-12(7-5-9)8-17-13(10(2)18)14(20-16-17)15-11(3)19/h4-7,10,18H,8H2,1-3H3
InChIKeyBXJHONFDHKZEQX-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.78
Rot. Bonds4

About (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate

(1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate (PubChem CID 53274841) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate.

Molecular Properties

Compound Name(1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate
PubChem CID53274841
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name(1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate
SMILESC/C([O-])=N\c1on[n+](Cc2ccc(C)cc2)c1C(C)O
InChIInChI=1S/C14H17N3O3/c1-9-4-6-12(7-5-9)8-17-13(10(2)18)14(20-16-17)15-11(3)19/h4-7,10,18H,8H2,1-3H3
InChIKeyBXJHONFDHKZEQX-UHFFFAOYSA-N
XLogP0.78
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate?
The IUPAC name of (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate (CID 53274841) is (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate.
What is the SMILES notation for (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate?
The canonical SMILES for (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate is C/C([O-])=N\c1on[n+](Cc2ccc(C)cc2)c1C(C)O.
What is the InChIKey of (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate?
The InChIKey is BXJHONFDHKZEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-4-6-12(7-5-9)8-17-13(10(2)18)14(20-16-17)15-11(3)19/h4-7,10,18H,8H2,1-3H3.
What are the key properties of (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate?
(1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate has a molecular weight of 275.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]ethanimidate is sourced from PubChem (CID 53274841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).