Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate

C₁₆H₃₂N₄O₂ — CID 174685650

About Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate

Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate (PubChem CID 174685650) has the molecular formula C₁₆H₃₂N₄O₂ and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate.

Molecular Properties

• Compound Name: Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
• PubChem CID: 174685650
• Molecular Formula: C₁₆H₃₂N₄O₂
• Molecular Weight: 312.46 g/mol
• Exact Mass: 312.25
• IUPAC Name: ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
• SMILES: C=CCN(CCCCC)C(CCCN=C(N)N)C(=O)OCC
• InChI: InChI=1S/C16H32N4O2/c1-4-7-8-13-20(12-5-2)14(15(21)22-6-3)10-9-11-19-16(17)18/h5,14H,2,4,6-13H2,1,3H3,(H4,17,18,19)
• InChIKey: NRAFUWLPQRHMEK-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.46
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?

The IUPAC name of Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate (CID 174685650) is ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate.

What is the SMILES notation for Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?

The canonical SMILES for Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate is C=CCN(CCCCC)C(CCCN=C(N)N)C(=O)OCC.

What is the InChIKey of Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?

The InChIKey is NRAFUWLPQRHMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-4-7-8-13-20(12-5-2)14(15(21)22-6-3)10-9-11-19-16(17)18/h5,14H,2,4,6-13H2,1,3H3,(H4,17,18,19).

What are the key properties of Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate?

Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate has a molecular weight of 312.46 g/mol, XLogP of 1.65, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate is sourced from PubChem (CID 174685650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174685650 — identifiers, structure, computed properties (public domain)

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