1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine

C₂₁H₃₆F₂N₄ — CID 153342768

About 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine

1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine (PubChem CID 153342768) has the molecular formula C₂₁H₃₆F₂N₄ and a molecular weight of 382.54 g/mol. Its IUPAC name is 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine
• PubChem CID: 153342768
• Molecular Formula: C₂₁H₃₆F₂N₄
• Molecular Weight: 382.54 g/mol
• Exact Mass: 382.29
• IUPAC Name: 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine
• SMILES: CCC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)C1CC(F)(F)C1
• InChI: InChI=1S/C21H36F2N4/c1-2-18(25)10-13-27(20-14-21(22,23)15-20)12-4-3-7-19-9-8-17(16-24)6-5-11-26-19/h8-9,16,18,20H,2-7,10-15,24-25H2,1H3/b9-8-,17-16+,26-19-
• InChIKey: CEQXTMPIXKFUPR-DTUWKPHWSA-N
• XLogP: 4.02
• TPSA: 67.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.54
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?

The IUPAC name of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine (CID 153342768) is 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine.

What is the SMILES notation for 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?

The canonical SMILES for 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine is CCC(N)CCN(CCCCC1=N/CCCC(=C\N)/C=C\1)C1CC(F)(F)C1.

What is the InChIKey of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?

The InChIKey is CEQXTMPIXKFUPR-DTUWKPHWSA-N. The full InChI is InChI=1S/C21H36F2N4/c1-2-18(25)10-13-27(20-14-21(22,23)15-20)12-4-3-7-19-9-8-17(16-24)6-5-11-26-19/h8-9,16,18,20H,2-7,10-15,24-25H2,1H3/b9-8-,17-16+,26-19-.

What are the key properties of 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine?

1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine has a molecular weight of 382.54 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-[(5E,6Z)-5-(aminomethylidene)-3,4-dihydro-2H-azocin-8-yl]butyl]-1-N-(3,3-difluorocyclobutyl)pentane-1,3-diamine is sourced from PubChem (CID 153342768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153342768 — identifiers, structure, computed properties (public domain)

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