ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

C18H36IN3O2 — CID 109453897

IUPACethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H35N3O2.HI/c1-7-23-15(22)12-10-8-9-11-13-20-16(19-6)21-14-17(2,3)18(21,4)5;/h7-14H2,1-6H3,(H,19,20);1H
InChIKeyKGFPMJZGSSNHPN-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.81
Rot. Bonds8

About ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (PubChem CID 109453897) has the molecular formula C18H36IN3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
PubChem CID109453897
Molecular FormulaC18H36IN3O2
Molecular Weight453.41 g/mol
Exact Mass453.19
IUPAC Nameethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H35N3O2.HI/c1-7-23-15(22)12-10-8-9-11-13-20-16(19-6)21-14-17(2,3)18(21,4)5;/h7-14H2,1-6H3,(H,19,20);1H
InChIKeyKGFPMJZGSSNHPN-UHFFFAOYSA-N
XLogP3.81
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide with MolForge

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Related Compounds

methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate
CID 109453366
N-(5-methoxypentyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453954
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
1-[4-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 109453959
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 109453890
methyl 7-[[ethylamino-(2,2,3,3-tetramethylazetidin-1-yl)methylidene]amino]heptanoate
CID 109452409
ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
CID 109486926
ethyl 7-[[N-methyl-C-(4-phenoxypiperidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide
CID 109427718
N-(2-cyclopropylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453863
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide (CID 109453897) is ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is KGFPMJZGSSNHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2.HI/c1-7-23-15(22)12-10-8-9-11-13-20-16(19-6)21-14-17(2,3)18(21,4)5;/h7-14H2,1-6H3,(H,19,20);1H.
What are the key properties of ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 109453897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).