methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate

C13H27N3O2 — CID 111226133

IUPACmethyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
SMILESCCCN/C(=N\C)NCCCCCCC(=O)OC
InChIInChI=1S/C13H27N3O2/c1-4-10-15-13(14-2)16-11-8-6-5-7-9-12(17)18-3/h4-11H2,1-3H3,(H2,14,15,16)
InChIKeyUZQBKYCQUMVEJC-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.68
Rot. Bonds9

About methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate

methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate (PubChem CID 111226133) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
PubChem CID111226133
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Namemethyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate
SMILESCCCN/C(=N\C)NCCCCCCC(=O)OC
InChIInChI=1S/C13H27N3O2/c1-4-10-15-13(14-2)16-11-8-6-5-7-9-12(17)18-3/h4-11H2,1-3H3,(H2,14,15,16)
InChIKeyUZQBKYCQUMVEJC-UHFFFAOYSA-N
XLogP1.68
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.68
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'}

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Related Compounds

methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
methyl 5-[[N'-methyl-N-(7-methyloctyl)carbamimidoyl]amino]pentanoate
CID 111204694
methyl 6-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]hexanoate
CID 111628168
methyl 5-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 110940117
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
methyl 5-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]pentanoate
CID 111869686
methyl 6-[[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111883522
methyl 6-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111607172
methyl 5-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]pentanoate
CID 110965079
methyl 6-[[N-(4-cyclopentylbutyl)-N'-methylcarbamimidoyl]amino]hexanoate
CID 111608920
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
methyl 6-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111384225

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate?
The IUPAC name of methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate (CID 111226133) is methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate.
What is the SMILES notation for methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate?
The canonical SMILES for methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate is CCCN/C(=N\C)NCCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate?
The InChIKey is UZQBKYCQUMVEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-4-10-15-13(14-2)16-11-8-6-5-7-9-12(17)18-3/h4-11H2,1-3H3,(H2,14,15,16).
What are the key properties of methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate?
methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate has a molecular weight of 257.38 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(N'-methyl-N-propylcarbamimidoyl)amino]heptanoate is sourced from PubChem (CID 111226133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).