ethyl 3-(diaminomethylideneamino)propanoate

C6H13N3O2 — CID 10845533

IUPACethyl 3-(diaminomethylideneamino)propanoate
SMILESCCOC(=O)CCN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-2-11-5(10)3-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyIZIKJDOAUSXBIK-UHFFFAOYSA-N
MW159.19 g/mol
LogP-0.79
Rot. Bonds4

About ethyl 3-(diaminomethylideneamino)propanoate

ethyl 3-(diaminomethylideneamino)propanoate (PubChem CID 10845533) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is ethyl 3-(diaminomethylideneamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(diaminomethylideneamino)propanoate
PubChem CID10845533
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Nameethyl 3-(diaminomethylideneamino)propanoate
SMILESCCOC(=O)CCN=C(N)N
InChIInChI=1S/C6H13N3O2/c1-2-11-5(10)3-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9)
InChIKeyIZIKJDOAUSXBIK-UHFFFAOYSA-N
XLogP-0.79
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 3-(diaminomethylideneamino)propanoate?
The IUPAC name of ethyl 3-(diaminomethylideneamino)propanoate (CID 10845533) is ethyl 3-(diaminomethylideneamino)propanoate.
What is the SMILES notation for ethyl 3-(diaminomethylideneamino)propanoate?
The canonical SMILES for ethyl 3-(diaminomethylideneamino)propanoate is CCOC(=O)CCN=C(N)N.
What is the InChIKey of ethyl 3-(diaminomethylideneamino)propanoate?
The InChIKey is IZIKJDOAUSXBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-2-11-5(10)3-4-9-6(7)8/h2-4H2,1H3,(H4,7,8,9).
What are the key properties of ethyl 3-(diaminomethylideneamino)propanoate?
ethyl 3-(diaminomethylideneamino)propanoate has a molecular weight of 159.19 g/mol, XLogP of -0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diaminomethylideneamino)propanoate is sourced from PubChem (CID 10845533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).