4-(diaminomethylideneamino)butyl 4-methoxybenzoate

C13H19N3O3 — CID 15888384

IUPAC4-(diaminomethylideneamino)butyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCN=C(N)N)cc1
InChIInChI=1S/C13H19N3O3/c1-18-11-6-4-10(5-7-11)12(17)19-9-3-2-8-16-13(14)15/h4-7H,2-3,8-9H2,1H3,(H4,14,15,16)
InChIKeyHLIZUMSAOCFBMV-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.91
Rot. Bonds7

About 4-(diaminomethylideneamino)butyl 4-methoxybenzoate

4-(diaminomethylideneamino)butyl 4-methoxybenzoate (PubChem CID 15888384) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)butyl 4-methoxybenzoate.

Molecular Properties

Compound Name4-(diaminomethylideneamino)butyl 4-methoxybenzoate
PubChem CID15888384
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-(diaminomethylideneamino)butyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCCN=C(N)N)cc1
InChIInChI=1S/C13H19N3O3/c1-18-11-6-4-10(5-7-11)12(17)19-9-3-2-8-16-13(14)15/h4-7H,2-3,8-9H2,1H3,(H4,14,15,16)
InChIKeyHLIZUMSAOCFBMV-UHFFFAOYSA-N
XLogP0.91
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.91
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 4-methoxybenzoate?
The IUPAC name of 4-(diaminomethylideneamino)butyl 4-methoxybenzoate (CID 15888384) is 4-(diaminomethylideneamino)butyl 4-methoxybenzoate.
What is the SMILES notation for 4-(diaminomethylideneamino)butyl 4-methoxybenzoate?
The canonical SMILES for 4-(diaminomethylideneamino)butyl 4-methoxybenzoate is COc1ccc(C(=O)OCCCCN=C(N)N)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)butyl 4-methoxybenzoate?
The InChIKey is HLIZUMSAOCFBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-18-11-6-4-10(5-7-11)12(17)19-9-3-2-8-16-13(14)15/h4-7H,2-3,8-9H2,1H3,(H4,14,15,16).
What are the key properties of 4-(diaminomethylideneamino)butyl 4-methoxybenzoate?
4-(diaminomethylideneamino)butyl 4-methoxybenzoate has a molecular weight of 265.31 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)butyl 4-methoxybenzoate is sourced from PubChem (CID 15888384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).