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

C22H34FN3 — CID 139439659

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

4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 139439659) has the molecular formula C22H34FN3 and a molecular weight of 359.53 g/mol. Its IUPAC name is 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine
• PubChem CID: 139439659
• Molecular Formula: C22H34FN3
• Molecular Weight: 359.53 g/mol
• Exact Mass: 359.27
• IUPAC Name: 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine
• SMILES: C=C/C(=N\C=C(/C)N)C1=CCC(C2CCC2)C(CCCCN(C)C)=C1F
• InChI: InChI=1S/C22H34FN3/c1-5-21(25-15-16(2)24)20-13-12-18(17-9-8-10-17)19(22(20)23)11-6-7-14-26(3)4/h5,13,15,17-18H,1,6-12,14,24H2,2-4H3/b16-15+,25-21+
• InChIKey: OHQRNGCZYRWKRD-ULUJHFOBSA-N
• XLogP: 5.14
• TPSA: 41.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.53
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine?

The IUPAC name of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine (CID 139439659) is 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine.

What is the SMILES notation for 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine?

The canonical SMILES for 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine is C=C/C(=N\C=C(/C)N)C1=CCC(C2CCC2)C(CCCCN(C)C)=C1F.

What is the InChIKey of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine?

The InChIKey is OHQRNGCZYRWKRD-ULUJHFOBSA-N. The full InChI is InChI=1S/C22H34FN3/c1-5-21(25-15-16(2)24)20-13-12-18(17-9-8-10-17)19(22(20)23)11-6-7-14-26(3)4/h5,13,15,17-18H,1,6-12,14,24H2,2-4H3/b16-15+,25-21+.

What are the key properties of 4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine?

4-[3-[N-[(E)-2-aminoprop-1-enyl]-C-ethenylcarbonimidoyl]-6-cyclobutyl-2-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 359.53 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 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-fluorocyclohexa-1,3-dien-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 139439659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).