tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate

C18H38N4O3 — CID 109396585

IUPACtert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/C)NCCCCOCC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H38N4O3/c1-7-13-22(17(23)25-18(3,4)5)14-12-21-16(19-6)20-11-9-10-15-24-8-2/h7-15H2,1-6H3,(H2,19,20,21)
InChIKeyLZFJIYZOJSTCSF-UHFFFAOYSA-N
MW358.53 g/mol
LogP2.62
Rot. Bonds11

About tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate (PubChem CID 109396585) has the molecular formula C18H38N4O3 and a molecular weight of 358.53 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
PubChem CID109396585
Molecular FormulaC18H38N4O3
Molecular Weight358.53 g/mol
Exact Mass358.29
IUPAC Nametert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CCN/C(=N/C)NCCCCOCC)C(=O)OC(C)(C)C
InChIInChI=1S/C18H38N4O3/c1-7-13-22(17(23)25-18(3,4)5)14-12-21-16(19-6)20-11-9-10-15-24-8-2/h7-15H2,1-6H3,(H2,19,20,21)
InChIKeyLZFJIYZOJSTCSF-UHFFFAOYSA-N
XLogP2.62
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tert-butyl N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109391805
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
tert-butyl N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109391260
tert-butyl N-[2-[2-(2-ethoxyethoxy)propanoylamino]ethyl]-N-propylcarbamate
CID 71844296
tert-butyl 2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]acetate
CID 111782626
tert-butyl N-[2-[(N'-methylcarbamimidoyl)amino]ethyl]-N-propylcarbamate
CID 109377416
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111222580
tert-butyl N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396255
tert-butyl N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391928
tert-butyl N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111406449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate (CID 109396585) is tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate is CCCN(CCN/C(=N/C)NCCCCOCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
The InChIKey is LZFJIYZOJSTCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O3/c1-7-13-22(17(23)25-18(3,4)5)14-12-21-16(19-6)20-11-9-10-15-24-8-2/h7-15H2,1-6H3,(H2,19,20,21).
What are the key properties of tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate has a molecular weight of 358.53 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109396585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).