ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate

C16H23N3O4 — CID 139645046

IUPACethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate
SMILESCCCCC(N=C(N)N)C(=O)Oc1ccccc1C(=O)OCC
InChIInChI=1S/C16H23N3O4/c1-3-5-9-12(19-16(17)18)15(21)23-13-10-7-6-8-11(13)14(20)22-4-2/h6-8,10,12H,3-5,9H2,1-2H3,(H4,17,18,19)
InChIKeyYKEYHLCWLSUDLT-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.60
Rot. Bonds8

About ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate

ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate (PubChem CID 139645046) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate
PubChem CID139645046
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nameethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate
SMILESCCCCC(N=C(N)N)C(=O)Oc1ccccc1C(=O)OCC
InChIInChI=1S/C16H23N3O4/c1-3-5-9-12(19-16(17)18)15(21)23-13-10-7-6-8-11(13)14(20)22-4-2/h6-8,10,12H,3-5,9H2,1-2H3,(H4,17,18,19)
InChIKeyYKEYHLCWLSUDLT-UHFFFAOYSA-N
XLogP1.60
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-prop-1-enoxybenzoate
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(2-ethoxycarbonylphenoxy)carbonyloxy-hydroxy-oxophosphanium
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate?
The IUPAC name of ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate (CID 139645046) is ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate.
What is the SMILES notation for ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate?
The canonical SMILES for ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate is CCCCC(N=C(N)N)C(=O)Oc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate?
The InChIKey is YKEYHLCWLSUDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-5-9-12(19-16(17)18)15(21)23-13-10-7-6-8-11(13)14(20)22-4-2/h6-8,10,12H,3-5,9H2,1-2H3,(H4,17,18,19).
What are the key properties of ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate?
ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate has a molecular weight of 321.38 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diaminomethylideneamino)hexanoyloxy]benzoate is sourced from PubChem (CID 139645046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).