ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate

C18H29N3O2 — CID 110954738

IUPACethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-3-23-17(22)13-9-4-5-10-14-20-18(19-2)21-15-16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3,(H2,19,20,21)
InChIKeyOEORXDIDALAQHW-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.87
Rot. Bonds10

About ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate

ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate (PubChem CID 110954738) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
PubChem CID110954738
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Nameethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCc1ccccc1
InChIInChI=1S/C18H29N3O2/c1-3-23-17(22)13-9-4-5-10-14-20-18(19-2)21-15-16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3,(H2,19,20,21)
InChIKeyOEORXDIDALAQHW-UHFFFAOYSA-N
XLogP2.87
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.87
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

ethyl 7-[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 111901233
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
ethyl 7-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111175461
ethyl 7-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111264730
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
ethyl 7-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]heptanoate
CID 111899297
ethyl 7-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111396415
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
ethyl 7-[[N'-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]heptanoate
CID 111851334
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate?
The IUPAC name of ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate (CID 110954738) is ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)NCc1ccccc1.
What is the InChIKey of ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate?
The InChIKey is OEORXDIDALAQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-23-17(22)13-9-4-5-10-14-20-18(19-2)21-15-16-11-7-6-8-12-16/h6-8,11-12H,3-5,9-10,13-15H2,1-2H3,(H2,19,20,21).
What are the key properties of ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate?
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate has a molecular weight of 319.45 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate is sourced from PubChem (CID 110954738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).