ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate

C8H17N5O2 — CID 83034898

IUPACethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)N=C(N)N
InChIInChI=1S/C8H17N5O2/c1-2-15-6(14)4-3-5-12-8(11)13-7(9)10/h2-5H2,1H3,(H6,9,10,11,12,13)
InChIKeyUNHWHCARBXAYRZ-UHFFFAOYSA-N
MW215.26 g/mol
LogP-1.08
Rot. Bonds5

About ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate

ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate (PubChem CID 83034898) has the molecular formula C8H17N5O2 and a molecular weight of 215.26 g/mol. Its IUPAC name is ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate
PubChem CID83034898
Molecular FormulaC8H17N5O2
Molecular Weight215.26 g/mol
Exact Mass215.14
IUPAC Nameethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate
SMILESCCOC(=O)CCC/N=C(\N)N=C(N)N
InChIInChI=1S/C8H17N5O2/c1-2-15-6(14)4-3-5-12-8(11)13-7(9)10/h2-5H2,1H3,(H6,9,10,11,12,13)
InChIKeyUNHWHCARBXAYRZ-UHFFFAOYSA-N
XLogP-1.08
TPSA129.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

ethyl 3-[[amino-(diaminomethylideneamino)methylidene]amino]propanoate
CID 10778684
ethyl 7-(diaminomethylideneamino)heptanoate;hydroiodide
CID 110930117
diethyl hexanedioate
CID 160747628
ethyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111072905
ethyl 4-[[amino(piperidin-1-yl)methylidene]amino]butanoate
CID 111025670
diethyl icosanedioate
CID 5058538
ethyl 7-[[amino(diethylamino)methylidene]amino]heptanoate
CID 111072909
6-O-(2-ethoxy-2-oxoethyl) 1-O-ethyl hexanedioate
CID 155066194
1-(diaminomethylidene)-2-heptylguanidine;hydrochloride
CID 71332603
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate
CID 111025589
ethyl 4-[[amino-(3-methylbutylamino)methylidene]amino]butanoate;hydroiodide
CID 111025588
ethyl 4-[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]butanoate
CID 111025672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate?
The IUPAC name of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate (CID 83034898) is ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate.
What is the SMILES notation for ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate?
The canonical SMILES for ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate is CCOC(=O)CCC/N=C(\N)N=C(N)N.
What is the InChIKey of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate?
The InChIKey is UNHWHCARBXAYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N5O2/c1-2-15-6(14)4-3-5-12-8(11)13-7(9)10/h2-5H2,1H3,(H6,9,10,11,12,13).
What are the key properties of ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate?
ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate has a molecular weight of 215.26 g/mol, XLogP of -1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[amino-(diaminomethylideneamino)methylidene]amino]butanoate is sourced from PubChem (CID 83034898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).