methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate

C13H25N3O2 — CID 109468990

IUPACmethyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESCCC1(CN/C(=N/C)NCCC(=O)OC)CCC1
InChIInChI=1S/C13H25N3O2/c1-4-13(7-5-8-13)10-16-12(14-2)15-9-6-11(17)18-3/h4-10H2,1-3H3,(H2,14,15,16)
InChIKeyAPHYZXSMCQXYFJ-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.29
Rot. Bonds6

About methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate

methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate (PubChem CID 109468990) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
PubChem CID109468990
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
SMILESCCC1(CN/C(=N/C)NCCC(=O)OC)CCC1
InChIInChI=1S/C13H25N3O2/c1-4-13(7-5-8-13)10-16-12(14-2)15-9-6-11(17)18-3/h4-10H2,1-3H3,(H2,14,15,16)
InChIKeyAPHYZXSMCQXYFJ-UHFFFAOYSA-N
XLogP1.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.29
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'}

Analyze methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate with MolForge

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Related Compounds

methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109469358
1-butyl-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109470050
1-[(1-ethylcyclobutyl)methyl]-3-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-methylguanidine
CID 109470520
2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 109469065
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109470445
N-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 109470260
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 109469009
1-(3-ethoxypropyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine;hydroiodide
CID 109469390
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 109470912
N-[3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109470199
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469992

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate (CID 109468990) is methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate is CCC1(CN/C(=N/C)NCCC(=O)OC)CCC1.
What is the InChIKey of methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate?
The InChIKey is APHYZXSMCQXYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-4-13(7-5-8-13)10-16-12(14-2)15-9-6-11(17)18-3/h4-10H2,1-3H3,(H2,14,15,16).
What are the key properties of methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate?
methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate has a molecular weight of 255.36 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate is sourced from PubChem (CID 109468990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).