ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane

C19H24N2O2 — CID 159044199

IUPACethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
SMILESC.[H]/N=C(\OCC)c1ccc(-c2ccc(/C(=N/[H])OCC)cc2)cc1
InChIInChI=1S/C18H20N2O2.CH4/c1-3-21-17(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(20)22-4-2;/h5-12,19-20H,3-4H2,1-2H3;1H4/b19-17-,20-18-;
InChIKeyJWLHQKGRBFGQOZ-AWLASTDMSA-N
MW312.41 g/mol
LogP4.71
Rot. Bonds5

About ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane

ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane (PubChem CID 159044199) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane.

Molecular Properties

Compound Nameethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
PubChem CID159044199
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Nameethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane
SMILESC.[H]/N=C(\OCC)c1ccc(-c2ccc(/C(=N/[H])OCC)cc2)cc1
InChIInChI=1S/C18H20N2O2.CH4/c1-3-21-17(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(20)22-4-2;/h5-12,19-20H,3-4H2,1-2H3;1H4/b19-17-,20-18-;
InChIKeyJWLHQKGRBFGQOZ-AWLASTDMSA-N
XLogP4.71
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane?
The IUPAC name of ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane (CID 159044199) is ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane.
What is the SMILES notation for ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane?
The canonical SMILES for ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane is C.[H]/N=C(\OCC)c1ccc(-c2ccc(/C(=N/[H])OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane?
The InChIKey is JWLHQKGRBFGQOZ-AWLASTDMSA-N. The full InChI is InChI=1S/C18H20N2O2.CH4/c1-3-21-17(19)15-9-5-13(6-10-15)14-7-11-16(12-8-14)18(20)22-4-2;/h5-12,19-20H,3-4H2,1-2H3;1H4/b19-17-,20-18-;.
What are the key properties of ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane?
ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane has a molecular weight of 312.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(C-ethoxycarbonimidoyl)phenyl]benzenecarboximidate;methane is sourced from PubChem (CID 159044199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).