methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide

C13H26IN3O2 — CID 111739881

IUPACmethyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCC(C)(C)C1.I
InChIInChI=1S/C13H25N3O2.HI/c1-5-14-12(15-8-6-11(17)18-4)16-9-7-13(2,3)10-16;/h5-10H2,1-4H3,(H,14,15);1H
InChIKeyIZAMTJDXUJBLHV-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.86
Rot. Bonds4

About methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide

methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 111739881) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID111739881
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Namemethyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCC(C)(C)C1.I
InChIInChI=1S/C13H25N3O2.HI/c1-5-14-12(15-8-6-11(17)18-4)16-9-7-13(2,3)10-16;/h5-10H2,1-4H3,(H,14,15);1H
InChIKeyIZAMTJDXUJBLHV-UHFFFAOYSA-N
XLogP1.86
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111733546
N-ethyl-N'-(2-methoxyethyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739561
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N-butan-2-yl-3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanamide;hydroiodide
CID 111740081
N'-[2-(diethylamino)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740404
N-ethyl-N'-[2-[2-methoxyethyl(methyl)amino]ethyl]-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738961
N-ethyl-3,3-dimethyl-N'-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111740359
N-ethyl-3,3-dimethyl-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111740084
methyl 5-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]pentanoate
CID 111744736
N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740191
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738960

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide (CID 111739881) is methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CCC(C)(C)C1.I.
What is the InChIKey of methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is IZAMTJDXUJBLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-5-14-12(15-8-6-11(17)18-4)16-9-7-13(2,3)10-16;/h5-10H2,1-4H3,(H,14,15);1H.
What are the key properties of methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 111739881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).