tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate

C20H41N5O3 — CID 111946201

IUPACtert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
SMILESCCOCCCCN/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H41N5O3/c1-6-27-17-8-7-10-22-18(21-5)23-11-9-12-24-13-15-25(16-14-24)19(26)28-20(2,3)4/h6-17H2,1-5H3,(H2,21,22,23)
InChIKeyOCUIBPONOUKGDH-UHFFFAOYSA-N
MW399.58 g/mol
LogP1.91
Rot. Bonds10

About tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate (PubChem CID 111946201) has the molecular formula C20H41N5O3 and a molecular weight of 399.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
PubChem CID111946201
Molecular FormulaC20H41N5O3
Molecular Weight399.58 g/mol
Exact Mass399.32
IUPAC Nametert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
SMILESCCOCCCCN/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H41N5O3/c1-6-27-17-8-7-10-22-18(21-5)23-11-9-12-24-13-15-25(16-14-24)19(26)28-20(2,3)4/h6-17H2,1-5H3,(H2,21,22,23)
InChIKeyOCUIBPONOUKGDH-UHFFFAOYSA-N
XLogP1.91
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 51.91
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'}

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Related Compounds

tert-butyl 4-[3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111896921
tert-butyl 4-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111224386
tert-butyl 4-[3-[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111944010
tert-butyl 4-[3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111402312
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110979190
tert-butyl 4-[3-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111002656
tert-butyl 4-[3-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 111261502
tert-butyl 4-[3-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]propyl]piperazine-1-carboxylate
CID 111894839
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353
tert-butyl 4-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 110942424
tert-butyl 4-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111626283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate (CID 111946201) is tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate is CCOCCCCN/C(=N\C)NCCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is OCUIBPONOUKGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41N5O3/c1-6-27-17-8-7-10-22-18(21-5)23-11-9-12-24-13-15-25(16-14-24)19(26)28-20(2,3)4/h6-17H2,1-5H3,(H2,21,22,23).
What are the key properties of tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 399.58 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 111946201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).