ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate

C18H38N4O3 — CID 111651816

IUPACethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCCN(C)CCCOC
InChIInChI=1S/C18H38N4O3/c1-5-25-17(23)11-8-6-7-9-12-20-18(19-2)21-13-15-22(3)14-10-16-24-4/h5-16H2,1-4H3,(H2,19,20,21)
InChIKeyOFBCIXMXBWRKLG-UHFFFAOYSA-N
MW358.53 g/mol
LogP1.63
Rot. Bonds15

About ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate

ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate (PubChem CID 111651816) has the molecular formula C18H38N4O3 and a molecular weight of 358.53 g/mol. Its IUPAC name is ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
PubChem CID111651816
Molecular FormulaC18H38N4O3
Molecular Weight358.53 g/mol
Exact Mass358.29
IUPAC Nameethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCN/C(=N\C)NCCN(C)CCCOC
InChIInChI=1S/C18H38N4O3/c1-5-25-17(23)11-8-6-7-9-12-20-18(19-2)21-13-15-22(3)14-10-16-24-4/h5-16H2,1-4H3,(H2,19,20,21)
InChIKeyOFBCIXMXBWRKLG-UHFFFAOYSA-N
XLogP1.63
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate with MolForge

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Related Compounds

ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate
CID 111651022
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-pentylguanidine
CID 111652298
ethyl 7-[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]heptanoate;hydroiodide
CID 111651021
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111652348
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650910
ethyl 7-[(N-butyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 111151917
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652347
methyl 7-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 110976362
ethyl 7-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]heptanoate
CID 110982893
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894
1-hexyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111161319
ethyl 7-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111606744

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate (CID 111651816) is ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate is CCOC(=O)CCCCCCN/C(=N\C)NCCN(C)CCCOC.
What is the InChIKey of ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
The InChIKey is OFBCIXMXBWRKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3/c1-5-25-17(23)11-8-6-7-9-12-20-18(19-2)21-13-15-22(3)14-10-16-24-4/h5-16H2,1-4H3,(H2,19,20,21).
What are the key properties of ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate?
ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate has a molecular weight of 358.53 g/mol, XLogP of 1.63, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]heptanoate is sourced from PubChem (CID 111651816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).