methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

C17H34IN3O3 — CID 109390769

IUPACmethyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCC(C)C(=O)OC)C1(CC)CC.I
InChIInChI=1S/C17H33N3O3.HI/c1-7-17(8-2)13(10-14(17)23-9-3)20-16(18-5)19-11-12(4)15(21)22-6;/h12-14H,7-11H2,1-6H3,(H2,18,19,20);1H
InChIKeyUPNOGNOTFXEGAS-UHFFFAOYSA-N
MW455.38 g/mol
LogP2.56
Rot. Bonds8

About methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 109390769) has the molecular formula C17H34IN3O3 and a molecular weight of 455.38 g/mol. Its IUPAC name is methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
PubChem CID109390769
Molecular FormulaC17H34IN3O3
Molecular Weight455.38 g/mol
Exact Mass455.16
IUPAC Namemethyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
SMILESCCOC1CC(N/C(=N/C)NCC(C)C(=O)OC)C1(CC)CC.I
InChIInChI=1S/C17H33N3O3.HI/c1-7-17(8-2)13(10-14(17)23-9-3)20-16(18-5)19-11-12(4)15(21)22-6;/h12-14H,7-11H2,1-6H3,(H2,18,19,20);1H
InChIKeyUPNOGNOTFXEGAS-UHFFFAOYSA-N
XLogP2.56
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide with MolForge

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Related Compounds

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 109390421
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 109390956
methyl 3-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]-2-methylpropanoate;hydroiodide
CID 110958638
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 109390295
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylguanidine;hydroiodide
CID 109390675
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 75469723
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 109390518
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109390685
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109390749
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 75432268
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The IUPAC name of methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 109390769) is methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is CCOC1CC(N/C(=N/C)NCC(C)C(=O)OC)C1(CC)CC.I.
What is the InChIKey of methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
The InChIKey is UPNOGNOTFXEGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3.HI/c1-7-17(8-2)13(10-14(17)23-9-3)20-16(18-5)19-11-12(4)15(21)22-6;/h12-14H,7-11H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?
methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 109390769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).