methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate

C11H21N3O2 — CID 110982165

IUPACmethyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
SMILESC=CCN/C(=N/CC(C)C(=O)OC)NCC
InChIInChI=1S/C11H21N3O2/c1-5-7-13-11(12-6-2)14-8-9(3)10(15)16-4/h5,9H,1,6-8H2,2-4H3,(H2,12,13,14)
InChIKeyFITWGPJBANJWIL-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.54
Rot. Bonds6

About methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate

methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate (PubChem CID 110982165) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
PubChem CID110982165
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Namemethyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
SMILESC=CCN/C(=N/CC(C)C(=O)OC)NCC
InChIInChI=1S/C11H21N3O2/c1-5-7-13-11(12-6-2)14-8-9(3)10(15)16-4/h5,9H,1,6-8H2,2-4H3,(H2,12,13,14)
InChIKeyFITWGPJBANJWIL-UHFFFAOYSA-N
XLogP0.54
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.54
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate with MolForge

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Related Compounds

methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
CID 110930532
methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110966455
methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111896794
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111941972
propan-2-yl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]propanoate;hydroiodide
CID 136925787
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979
3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2,2-dimethylpropanamide
CID 110982887
ethyl 4-[[N-ethyl-N'-(3-methoxy-2-methyl-3-oxopropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328742
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-prop-2-enylguanidine
CID 111548591
methyl 7-[[ethylamino-(prop-2-enylamino)methylidene]amino]heptanoate;hydroiodide
CID 136926037
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 136925839
methyl 3-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110956293

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate (CID 110982165) is methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate is C=CCN/C(=N/CC(C)C(=O)OC)NCC.
What is the InChIKey of methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate?
The InChIKey is FITWGPJBANJWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-5-7-13-11(12-6-2)14-8-9(3)10(15)16-4/h5,9H,1,6-8H2,2-4H3,(H2,12,13,14).
What are the key properties of methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate?
methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate has a molecular weight of 227.31 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate is sourced from PubChem (CID 110982165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).