ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate

C9H19N3O2 — CID 62362250

IUPACethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate
SMILESCCOC(=O)C(C)/N=C(\N)NC(C)C
InChIInChI=1S/C9H19N3O2/c1-5-14-8(13)7(4)12-9(10)11-6(2)3/h6-7H,5H2,1-4H3,(H3,10,11,12)
InChIKeyHJDRQXGZMOYZJB-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.25
Rot. Bonds4

About ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate

ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate (PubChem CID 62362250) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate
PubChem CID62362250
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Nameethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate
SMILESCCOC(=O)C(C)/N=C(\N)NC(C)C
InChIInChI=1S/C9H19N3O2/c1-5-14-8(13)7(4)12-9(10)11-6(2)3/h6-7H,5H2,1-4H3,(H3,10,11,12)
InChIKeyHJDRQXGZMOYZJB-UHFFFAOYSA-N
XLogP0.25
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.25
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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Related Compounds

2-[[amino-(propan-2-ylamino)methylidene]amino]-N-ethylpropanamide
CID 62364023
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl N-propan-2-ylcarbamate;hydrochloride
CID 23364233
2-(2-methylpentan-3-yl)-1-propan-2-ylguanidine
CID 62361572
diethyl 2-[[amino(hydrazinyl)methylidene]amino]propanedioate
CID 175233905
ethyl (2S)-2-azidopropanoate
CID 15266179
ethyl (2R,3S)-2-methyl-3-(propan-2-ylcarbamoylamino)butanoate
CID 100740683
ethyl (E)-3-amino-3-(propan-2-ylamino)prop-2-enoate
CID 88796370
ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate
CID 131872190
2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea
CID 159966773
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate?
The IUPAC name of ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate (CID 62362250) is ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate.
What is the SMILES notation for ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate?
The canonical SMILES for ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate is CCOC(=O)C(C)/N=C(\N)NC(C)C.
What is the InChIKey of ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate?
The InChIKey is HJDRQXGZMOYZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-5-14-8(13)7(4)12-9(10)11-6(2)3/h6-7H,5H2,1-4H3,(H3,10,11,12).
What are the key properties of ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate?
ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate has a molecular weight of 201.27 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate is sourced from PubChem (CID 62362250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).