4-(diaminomethylideneamino)butyl furan-2-carboxylate

C10H15N3O3 — CID 162671793

IUPAC4-(diaminomethylideneamino)butyl furan-2-carboxylate
SMILESNC(N)=NCCCCOC(=O)c1ccco1
InChIInChI=1S/C10H15N3O3/c11-10(12)13-5-1-2-6-16-9(14)8-4-3-7-15-8/h3-4,7H,1-2,5-6H2,(H4,11,12,13)
InChIKeyLIMIDSRJRFDJFK-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.49
Rot. Bonds6

About 4-(diaminomethylideneamino)butyl furan-2-carboxylate

4-(diaminomethylideneamino)butyl furan-2-carboxylate (PubChem CID 162671793) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl furan-2-carboxylate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl furan-2-carboxylate
PubChem CID162671793
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name4-(diaminomethylideneamino)butyl furan-2-carboxylate
SMILESNC(N)=NCCCCOC(=O)c1ccco1
InChIInChI=1S/C10H15N3O3/c11-10(12)13-5-1-2-6-16-9(14)8-4-3-7-15-8/h3-4,7H,1-2,5-6H2,(H4,11,12,13)
InChIKeyLIMIDSRJRFDJFK-UHFFFAOYSA-N
XLogP0.49
TPSA103.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)butyl furan-2-carboxylate?
The IUPAC name of 4-(diaminomethylideneamino)butyl furan-2-carboxylate (CID 162671793) is 4-(diaminomethylideneamino)butyl furan-2-carboxylate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl furan-2-carboxylate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl furan-2-carboxylate is NC(N)=NCCCCOC(=O)c1ccco1.
What is the InChIKey of 4-(diaminomethylideneamino)butyl furan-2-carboxylate?
The InChIKey is LIMIDSRJRFDJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c11-10(12)13-5-1-2-6-16-9(14)8-4-3-7-15-8/h3-4,7H,1-2,5-6H2,(H4,11,12,13).
What are the key properties of 4-(diaminomethylideneamino)butyl furan-2-carboxylate?
4-(diaminomethylideneamino)butyl furan-2-carboxylate has a molecular weight of 225.25 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl furan-2-carboxylate is sourced from PubChem (CID 162671793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).