methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide

C13H26IN3O2 — CID 111144955

IUPACmethyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)N1CCCC(C)C1.I
InChIInChI=1S/C13H25N3O2.HI/c1-10-6-5-7-16(9-10)13(14-3)15-8-11(2)12(17)18-4;/h10-11H,5-9H2,1-4H3,(H,14,15);1H
InChIKeyGIDROTOCZIXKBG-UHFFFAOYSA-N
MW383.27 g/mol
LogP1.72
Rot. Bonds3

About methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide

methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide (PubChem CID 111144955) has the molecular formula C13H26IN3O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide
PubChem CID111144955
Molecular FormulaC13H26IN3O2
Molecular Weight383.27 g/mol
Exact Mass383.11
IUPAC Namemethyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(\NCC(C)C(=O)OC)N1CCCC(C)C1.I
InChIInChI=1S/C13H25N3O2.HI/c1-10-6-5-7-16(9-10)13(14-3)15-8-11(2)12(17)18-4;/h10-11H,5-9H2,1-4H3,(H,14,15);1H
InChIKeyGIDROTOCZIXKBG-UHFFFAOYSA-N
XLogP1.72
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 51.72
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

N-(2-ethylbutyl)-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111983728
methyl 2-methyl-3-[methyl-(3-methylpiperidine-1-carbonyl)amino]propanoate
CID 79162858
methyl 3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate
CID 111145348
methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
CID 109484742
methyl (2R)-2-methyl-3-[(3S)-3-methylpiperidin-1-yl]propanoate
CID 93035160
N',3-dimethyl-N-[2-(3-methylbutoxy)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111145605
N-[2-(3-methoxyphenoxy)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111501931
N-[2-(2-methoxyphenyl)propyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144622
N',3-dimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]piperidine-1-carboximidamide;hydroiodide
CID 111143715
N-[4-(2-methoxyethoxy)butyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111145255
methyl 2-methyl-3-[(3-methylpiperidin-1-yl)sulfonylamino]propanoate
CID 71847849
methyl 2-methyl-5-[[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]methyl]furan-3-carboxylate;hydroiodide
CID 111144489

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide (CID 111144955) is methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)N1CCCC(C)C1.I.
What is the InChIKey of methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide?
The InChIKey is GIDROTOCZIXKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2.HI/c1-10-6-5-7-16(9-10)13(14-3)15-8-11(2)12(17)18-4;/h10-11H,5-9H2,1-4H3,(H,14,15);1H.
What are the key properties of methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide?
methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide has a molecular weight of 383.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111144955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).