ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide

C16H34IN3O2 — CID 111180716

IUPACethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C16H33N3O2.HI/c1-5-17-16(19-13-14(3)4)18-12-10-8-7-9-11-15(20)21-6-2;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyOPXSGPQHAGSDIM-UHFFFAOYSA-N
MW427.37 g/mol
LogP3.33
Rot. Bonds11

About ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 111180716) has the molecular formula C16H34IN3O2 and a molecular weight of 427.37 g/mol. Its IUPAC name is ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID111180716
Molecular FormulaC16H34IN3O2
Molecular Weight427.37 g/mol
Exact Mass427.17
IUPAC Nameethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C16H33N3O2.HI/c1-5-17-16(19-13-14(3)4)18-12-10-8-7-9-11-15(20)21-6-2;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyOPXSGPQHAGSDIM-UHFFFAOYSA-N
XLogP3.33
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl 7-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111714663
ethyl 7-[[N-ethyl-N'-(2-methoxy-3,3-dimethylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111709892
ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
cyclopentyl 4-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]butanoate
CID 111828233
methyl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate
CID 111178828
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
ethyl 7-[[N'-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111701787
propan-2-yl 3-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111178889
methyl 5-[[N-ethyl-N'-[2-(2-hydroxyethyl)-4-methylpentyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111715794
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 4-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111681853
ethyl 7-[[N-ethyl-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate;hydroiodide
CID 111215738

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide (CID 111180716) is ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide is CCN/C(=N\CC(C)C)NCCCCCCC(=O)OCC.I.
What is the InChIKey of ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is OPXSGPQHAGSDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2.HI/c1-5-17-16(19-13-14(3)4)18-12-10-8-7-9-11-15(20)21-6-2;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide has a molecular weight of 427.37 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 111180716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).