ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide

C15H32IN3O2 — CID 111151917

IUPACethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
SMILESCCCCN/C(=N\C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C15H31N3O2.HI/c1-4-6-12-17-15(16-3)18-13-10-8-7-9-11-14(19)20-5-2;/h4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyKFRQEVPNQNKBIJ-UHFFFAOYSA-N
MW413.34 g/mol
LogP3.08
Rot. Bonds11

About ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide

ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide (PubChem CID 111151917) has the molecular formula C15H32IN3O2 and a molecular weight of 413.34 g/mol. Its IUPAC name is ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide.

Molecular Properties

Compound Nameethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
PubChem CID111151917
Molecular FormulaC15H32IN3O2
Molecular Weight413.34 g/mol
Exact Mass413.15
IUPAC Nameethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
SMILESCCCCN/C(=N\C)NCCCCCCC(=O)OCC.I
InChIInChI=1S/C15H31N3O2.HI/c1-4-6-12-17-15(16-3)18-13-10-8-7-9-11-14(19)20-5-2;/h4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyKFRQEVPNQNKBIJ-UHFFFAOYSA-N
XLogP3.08
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.34
LogP ≤ 53.08
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'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 110979264
ethyl 7-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]heptanoate;hydroiodide
CID 111002722
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-cyclopentyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110992528
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738
ethyl 7-[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]heptanoate
CID 111710307
ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111651816
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111899297

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
The IUPAC name of ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide (CID 111151917) is ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide.
What is the SMILES notation for ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
The canonical SMILES for ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide is CCCCN/C(=N\C)NCCCCCCC(=O)OCC.I.
What is the InChIKey of ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
The InChIKey is KFRQEVPNQNKBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2.HI/c1-4-6-12-17-15(16-3)18-13-10-8-7-9-11-14(19)20-5-2;/h4-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide?
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide has a molecular weight of 413.34 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide is sourced from PubChem (CID 111151917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).