ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate

C14H27N3O2 — CID 110982893

IUPACethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
SMILESC=CCN/C(=N\C)NCCCCCCC(=O)OCC
InChIInChI=1S/C14H27N3O2/c1-4-11-16-14(15-3)17-12-9-7-6-8-10-13(18)19-5-2/h4H,1,5-12H2,2-3H3,(H2,15,16,17)
InChIKeyNNEUEYINGJYVFZ-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.85
Rot. Bonds10

About ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate

ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate (PubChem CID 110982893) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
PubChem CID110982893
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Nameethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
SMILESC=CCN/C(=N\C)NCCCCCCC(=O)OCC
InChIInChI=1S/C14H27N3O2/c1-4-11-16-14(15-3)17-12-9-7-6-8-10-13(18)19-5-2/h4H,1,5-12H2,2-3H3,(H2,15,16,17)
InChIKeyNNEUEYINGJYVFZ-UHFFFAOYSA-N
XLogP1.85
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.85
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
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-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111651816
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 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
1-(5-methoxypentyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110980690
ethyl 4-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111943374
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
CID 111226133

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate?
The IUPAC name of ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate (CID 110982893) is ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate is C=CCN/C(=N\C)NCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate?
The InChIKey is NNEUEYINGJYVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-4-11-16-14(15-3)17-12-9-7-6-8-10-13(18)19-5-2/h4H,1,5-12H2,2-3H3,(H2,15,16,17).
What are the key properties of ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate?
ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate has a molecular weight of 269.39 g/mol, XLogP of 1.85, 10 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-prop-2-enylcarbamimidoyl)amino]heptanoate is sourced from PubChem (CID 110982893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).