1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine

C21H28N2O3 — CID 87905315

IUPAC1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine
SMILESC=CCON=C(CC)c1cc(C)c(OCCCc2cc(C)no2)c(C)c1
InChIInChI=1S/C21H28N2O3/c1-6-10-25-23-20(7-2)18-12-15(3)21(16(4)13-18)24-11-8-9-19-14-17(5)22-26-19/h6,12-14H,1,7-11H2,2-5H3
InChIKeyWFECMGLKWUUXLY-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.93
Rot. Bonds10

About 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine

1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine (PubChem CID 87905315) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine.

Molecular Properties

Compound Name1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine
PubChem CID87905315
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine
SMILESC=CCON=C(CC)c1cc(C)c(OCCCc2cc(C)no2)c(C)c1
InChIInChI=1S/C21H28N2O3/c1-6-10-25-23-20(7-2)18-12-15(3)21(16(4)13-18)24-11-8-9-19-14-17(5)22-26-19/h6,12-14H,1,7-11H2,2-5H3
InChIKeyWFECMGLKWUUXLY-UHFFFAOYSA-N
XLogP4.93
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine?
The IUPAC name of 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine (CID 87905315) is 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine.
What is the SMILES notation for 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine?
The canonical SMILES for 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine is C=CCON=C(CC)c1cc(C)c(OCCCc2cc(C)no2)c(C)c1.
What is the InChIKey of 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine?
The InChIKey is WFECMGLKWUUXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-6-10-25-23-20(7-2)18-12-15(3)21(16(4)13-18)24-11-8-9-19-14-17(5)22-26-19/h6,12-14H,1,7-11H2,2-5H3.
What are the key properties of 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine?
1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine has a molecular weight of 356.47 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-N-prop-2-enoxypropan-1-imine is sourced from PubChem (CID 87905315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).