4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine

C22H32FN3 — CID 139439401

IUPAC4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine
SMILESC=C/C(=N\C=C(/C)N)c1ccc(C2CCC2)c(CCC(C)CNC)c1F
InChIInChI=1S/C22H32FN3/c1-5-21(26-14-16(3)24)20-12-11-18(17-7-6-8-17)19(22(20)23)10-9-15(2)13-25-4/h5,11-12,14-15,17,25H,1,6-10,13,24H2,2-4H3/b16-14+,26-21+
InChIKeyRDARIGHOJOBPEE-JLCBZENISA-N
MW357.52 g/mol
LogP4.68
Rot. Bonds9

About 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine

4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine (PubChem CID 139439401) has the molecular formula C22H32FN3 and a molecular weight of 357.52 g/mol. Its IUPAC name is 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine
PubChem CID139439401
Molecular FormulaC22H32FN3
Molecular Weight357.52 g/mol
Exact Mass357.26
IUPAC Name4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine
SMILESC=C/C(=N\C=C(/C)N)c1ccc(C2CCC2)c(CCC(C)CNC)c1F
InChIInChI=1S/C22H32FN3/c1-5-21(26-14-16(3)24)20-12-11-18(17-7-6-8-17)19(22(20)23)10-9-15(2)13-25-4/h5,11-12,14-15,17,25H,1,6-10,13,24H2,2-4H3/b16-14+,26-21+
InChIKeyRDARIGHOJOBPEE-JLCBZENISA-N
XLogP4.68
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine?
The IUPAC name of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine (CID 139439401) is 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine?
The canonical SMILES for 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine is C=C/C(=N\C=C(/C)N)c1ccc(C2CCC2)c(CCC(C)CNC)c1F.
What is the InChIKey of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine?
The InChIKey is RDARIGHOJOBPEE-JLCBZENISA-N. The full InChI is InChI=1S/C22H32FN3/c1-5-21(26-14-16(3)24)20-12-11-18(17-7-6-8-17)19(22(20)23)10-9-15(2)13-25-4/h5,11-12,14-15,17,25H,1,6-10,13,24H2,2-4H3/b16-14+,26-21+.
What are the key properties of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine?
4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine has a molecular weight of 357.52 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]-N,2-dimethylbutan-1-amine is sourced from PubChem (CID 139439401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).