(Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine

C23H31FN4 — CID 139439599

About (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine

(Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine (PubChem CID 139439599) has the molecular formula C23H31FN4 and a molecular weight of 382.53 g/mol. Its IUPAC name is (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine.

Molecular Properties

• Compound Name: (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine
• PubChem CID: 139439599
• Molecular Formula: C23H31FN4
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.25
• IUPAC Name: (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine
• SMILES: C=C/C(=N\C=C(/C)N)c1ccc(C2CCC2)c(CN/C(=C/C)N(C)C=C)c1F
• InChI: InChI=1S/C23H31FN4/c1-6-21(26-14-16(4)25)19-13-12-18(17-10-9-11-17)20(23(19)24)15-27-22(7-2)28(5)8-3/h6-8,12-14,17,27H,1,3,9-11,15,25H2,2,4-5H3/b16-14+,22-7-,26-21+
• InChIKey: XVYAPQOVUIUZCQ-YOFDTZJVSA-N
• XLogP: 4.91
• TPSA: 53.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine?

The IUPAC name of (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine (CID 139439599) is (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine.

What is the SMILES notation for (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine?

The canonical SMILES for (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine is C=C/C(=N\C=C(/C)N)c1ccc(C2CCC2)c(CN/C(=C/C)N(C)C=C)c1F.

What is the InChIKey of (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine?

The InChIKey is XVYAPQOVUIUZCQ-YOFDTZJVSA-N. The full InChI is InChI=1S/C23H31FN4/c1-6-21(26-14-16(4)25)19-13-12-18(17-10-9-11-17)20(23(19)24)15-27-22(7-2)28(5)8-3/h6-8,12-14,17,27H,1,3,9-11,15,25H2,2,4-5H3/b16-14+,22-7-,26-21+.

What are the key properties of (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine?

(Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine has a molecular weight of 382.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-N-[[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorophenyl]methyl]-1-N'-ethenyl-1-N'-methylprop-1-ene-1,1-diamine is sourced from PubChem (CID 139439599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).