methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate

C22H30F2N4O2 — CID 155718513

IUPACmethyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate
SMILESCCC(C)=C(/N=C(/CNC(=O)C(/C=N/CC(C)F)=C(\C)N)OC)c1cccc(F)c1
InChIInChI=1S/C22H30F2N4O2/c1-6-14(2)21(17-8-7-9-18(24)10-17)28-20(30-5)13-27-22(29)19(16(4)25)12-26-11-15(3)23/h7-10,12,15H,6,11,13,25H2,1-5H3,(H,27,29)/b19-16+,21-14?,26-12+,28-20-
InChIKeyBIXWEIVGGSLZMQ-LPAHDARLSA-N
MW420.50 g/mol
LogP3.79
Rot. Bonds9

About methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate

methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate (PubChem CID 155718513) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate
PubChem CID155718513
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Namemethyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate
SMILESCCC(C)=C(/N=C(/CNC(=O)C(/C=N/CC(C)F)=C(\C)N)OC)c1cccc(F)c1
InChIInChI=1S/C22H30F2N4O2/c1-6-14(2)21(17-8-7-9-18(24)10-17)28-20(30-5)13-27-22(29)19(16(4)25)12-26-11-15(3)23/h7-10,12,15H,6,11,13,25H2,1-5H3,(H,27,29)/b19-16+,21-14?,26-12+,28-20-
InChIKeyBIXWEIVGGSLZMQ-LPAHDARLSA-N
XLogP3.79
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate?
The IUPAC name of methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate (CID 155718513) is methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate.
What is the SMILES notation for methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate?
The canonical SMILES for methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate is CCC(C)=C(/N=C(/CNC(=O)C(/C=N/CC(C)F)=C(\C)N)OC)c1cccc(F)c1.
What is the InChIKey of methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate?
The InChIKey is BIXWEIVGGSLZMQ-LPAHDARLSA-N. The full InChI is InChI=1S/C22H30F2N4O2/c1-6-14(2)21(17-8-7-9-18(24)10-17)28-20(30-5)13-27-22(29)19(16(4)25)12-26-11-15(3)23/h7-10,12,15H,6,11,13,25H2,1-5H3,(H,27,29)/b19-16+,21-14?,26-12+,28-20-.
What are the key properties of methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate?
methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate has a molecular weight of 420.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-amino-2-(2-fluoropropyliminomethyl)but-2-enoyl]amino]-N-[1-(3-fluorophenyl)-2-methylbut-1-enyl]ethanimidate is sourced from PubChem (CID 155718513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).