methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

C12H26IN3O3 — CID 111896794

IUPACmethyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCOCC.I
InChIInChI=1S/C12H25N3O3.HI/c1-5-13-12(14-7-8-18-6-2)15-9-10(3)11(16)17-4;/h10H,5-9H2,1-4H3,(H2,13,14,15);1H
InChIKeyNRCQTIPTBWOHJE-UHFFFAOYSA-N
MW387.26 g/mol
LogP1.01
Rot. Bonds8

About methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111896794) has the molecular formula C12H26IN3O3 and a molecular weight of 387.26 g/mol. Its IUPAC name is methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
PubChem CID111896794
Molecular FormulaC12H26IN3O3
Molecular Weight387.26 g/mol
Exact Mass387.10
IUPAC Namemethyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C(=O)OC)NCCOCC.I
InChIInChI=1S/C12H25N3O3.HI/c1-5-13-12(14-7-8-18-6-2)15-9-10(3)11(16)17-4;/h10H,5-9H2,1-4H3,(H2,13,14,15);1H
InChIKeyNRCQTIPTBWOHJE-UHFFFAOYSA-N
XLogP1.01
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.26
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[bis(ethylamino)methylideneamino]-2-methylpropanoate;hydroiodide
CID 110930532
methyl 3-[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111941972
methyl 3-[[(tert-butylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide
CID 110966455
methyl 3-[[ethylamino-(prop-2-enylamino)methylidene]amino]-2-methylpropanoate
CID 110982165
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111895626
2-[2-(dimethylamino)-3-ethylpentyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897090
methyl 3-[[ethylamino-[2-(2-methoxyphenyl)ethylamino]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111339936
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
methyl 3-[[[2-(cyclohexen-1-yl)ethylamino]-(ethylamino)methylidene]amino]-2-methylpropanoate
CID 111208979
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111714085

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide (CID 111896794) is methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is CCN/C(=N\CC(C)C(=O)OC)NCCOCC.I.
What is the InChIKey of methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is NRCQTIPTBWOHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3.HI/c1-5-13-12(14-7-8-18-6-2)15-9-10(3)11(16)17-4;/h10H,5-9H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 387.26 g/mol, XLogP of 1.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111896794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).