N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide

C19H19IN2O2 — CID 5337524

IUPACN-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide
SMILESCC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)oc2ccccc21.[I-]
InChIInChI=1S/C19H19N2O2.HI/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChIKeySGSGUFNNYSEVCY-UHFFFAOYSA-M
MW434.28 g/mol
LogP0.77
Rot. Bonds4

About N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide

N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide (PubChem CID 5337524) has the molecular formula C19H19IN2O2 and a molecular weight of 434.28 g/mol. Its IUPAC name is N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide.

Molecular Properties

Compound NameN-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide
PubChem CID5337524
Molecular FormulaC19H19IN2O2
Molecular Weight434.28 g/mol
Exact Mass434.05
IUPAC NameN-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide
SMILESCC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)oc2ccccc21.[I-]
InChIInChI=1S/C19H19N2O2.HI/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16;/h4-14H,3H2,1-2H3;1H/q+1;/p-1
InChIKeySGSGUFNNYSEVCY-UHFFFAOYSA-M
XLogP0.77
TPSA37.33 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
The IUPAC name of N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide (CID 5337524) is N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide.
What is the SMILES notation for N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
The canonical SMILES for N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide is CC[n+]1c(/C=C/N(C(C)=O)c2ccccc2)oc2ccccc21.[I-].
What is the InChIKey of N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
The InChIKey is SGSGUFNNYSEVCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2O2.HI/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16;/h4-14H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide?
N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide has a molecular weight of 434.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]-N-phenylacetamide iodide is sourced from PubChem (CID 5337524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).