ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate

C15H30N4O3 — CID 111164189

IUPACethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOCCCCN/C(=N\C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H30N4O3/c1-4-21-13-7-6-8-17-14(16-3)18-9-11-19(12-10-18)15(20)22-5-2/h4-13H2,1-3H3,(H,16,17)
InChIKeyAGNFBRLSWICEHT-UHFFFAOYSA-N
MW314.43 g/mol
LogP1.15
Rot. Bonds7

About ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate (PubChem CID 111164189) has the molecular formula C15H30N4O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
PubChem CID111164189
Molecular FormulaC15H30N4O3
Molecular Weight314.43 g/mol
Exact Mass314.23
IUPAC Nameethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate
SMILESCCOCCCCN/C(=N\C)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C15H30N4O3/c1-4-21-13-7-6-8-17-14(16-3)18-9-11-19(12-10-18)15(20)22-5-2/h4-13H2,1-3H3,(H,16,17)
InChIKeyAGNFBRLSWICEHT-UHFFFAOYSA-N
XLogP1.15
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 51.15
H-Bond Donors ≤ 51
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

ethyl 4-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163796
ethyl 4-[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164025
ethyl 4-[N-[4-(4-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111163176
ethyl 4-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163180
ethyl 4-[N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164791
N-(4-ethoxybutyl)-N',3,5-trimethylpiperidine-1-carboximidamide;hydroiodide
CID 111154220
ethyl 4-[N'-methyl-N-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111164107
ethyl 4-[N'-methyl-N-[3-(N-methylanilino)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163448
N-(3-ethoxypropyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739025
N-(4-ethoxybutyl)-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133555
tert-butyl 4-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111946201
N-(4-ethoxybutyl)-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733662

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate (CID 111164189) is ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate is CCOCCCCN/C(=N\C)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
The InChIKey is AGNFBRLSWICEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3/c1-4-21-13-7-6-8-17-14(16-3)18-9-11-19(12-10-18)15(20)22-5-2/h4-13H2,1-3H3,(H,16,17).
What are the key properties of ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111164189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).