ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate

C7H15N5O2 — CID 10778684

IUPACethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate
SMILESCCOC(=O)CC/N=C(\N)N=C(N)N
InChIInChI=1S/C7H15N5O2/c1-2-14-5(13)3-4-11-7(10)12-6(8)9/h2-4H2,1H3,(H6,8,9,10,11,12)
InChIKeyYQAPKGDBMIWMSN-UHFFFAOYSA-N
MW201.23 g/mol
LogP-1.47
Rot. Bonds4

About ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate

ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate (PubChem CID 10778684) has the molecular formula C7H15N5O2 and a molecular weight of 201.23 g/mol. Its IUPAC name is ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate
PubChem CID10778684
Molecular FormulaC7H15N5O2
Molecular Weight201.23 g/mol
Exact Mass201.12
IUPAC Nameethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate
SMILESCCOC(=O)CC/N=C(\N)N=C(N)N
InChIInChI=1S/C7H15N5O2/c1-2-14-5(13)3-4-11-7(10)12-6(8)9/h2-4H2,1H3,(H6,8,9,10,11,12)
InChIKeyYQAPKGDBMIWMSN-UHFFFAOYSA-N
XLogP-1.47
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
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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Related Compounds

ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate
CID 83034898
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111072909
ethyl 3-amino-3-propyliminopropanoate;hydrochloride
CID 88616125
ethyl 3-hydroxypropanoate
CID 160663371
diethyl icosanedioate
CID 5058538
ethyl 3-carbamoyloxypropanoate
CID 175485814
CID 102068814
CID 102068814
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111072905

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate?
The IUPAC name of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate (CID 10778684) is ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate.
What is the SMILES notation for ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate?
The canonical SMILES for ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate is CCOC(=O)CC/N=C(\N)N=C(N)N.
What is the InChIKey of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate?
The InChIKey is YQAPKGDBMIWMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5O2/c1-2-14-5(13)3-4-11-7(10)12-6(8)9/h2-4H2,1H3,(H6,8,9,10,11,12).
What are the key properties of ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate?
ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate has a molecular weight of 201.23 g/mol, XLogP of -1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate is sourced from PubChem (CID 10778684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).