ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide

C16H34IN3O2 — CID 110979264

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

About ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide

ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide (PubChem CID 110979264) has the molecular formula C16H34IN3O2 and a molecular weight of 427.37 g/mol. Its IUPAC name is ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
PubChem CID110979264
Molecular FormulaC16H34IN3O2
Molecular Weight427.37 g/mol
Exact Mass427.17
IUPAC Nameethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCCC(C)C.I
InChIInChI=1S/C16H33N3O2.HI/c1-5-21-15(20)10-8-6-7-9-12-18-16(17-4)19-13-11-14(2)3;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyBIGAFBCDHZZEJE-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 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
ethyl 4-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]butanoate
CID 111971352
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744
ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
CID 110982893
ethyl 7-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111180716
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
ethyl 4-[[N-[3-[di(propan-2-yl)amino]propyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111691948
ethyl 7-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110992528
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide (CID 110979264) is ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide is CCOC(=O)CCCCCCN/C(=N\C)NCCC(C)C.I.
What is the InChIKey of ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
The InChIKey is BIGAFBCDHZZEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2.HI/c1-5-21-15(20)10-8-6-7-9-12-18-16(17-4)19-13-11-14(2)3;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of ethyl 7-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide?
ethyl 7-[[N'-methyl-N-(3-methylbutyl)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'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide is sourced from PubChem (CID 110979264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).