ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide

C14H29IN4O2 — CID 111328241

IUPACethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCCN/C(=N\C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-4-6-9-16-13(15-3)17-12-7-10-18(11-8-12)14(19)20-5-2;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyMWMGFNWPCLWZPJ-UHFFFAOYSA-N
MW412.32 g/mol
LogP2.19
Rot. Bonds5

About ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328241) has the molecular formula C14H29IN4O2 and a molecular weight of 412.32 g/mol. Its IUPAC name is ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328241
Molecular FormulaC14H29IN4O2
Molecular Weight412.32 g/mol
Exact Mass412.13
IUPAC Nameethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
SMILESCCCCN/C(=N\C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C14H28N4O2.HI/c1-4-6-9-16-13(15-3)17-12-7-10-18(11-8-12)14(19)20-5-2;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyMWMGFNWPCLWZPJ-UHFFFAOYSA-N
XLogP2.19
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 52.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330207
ethyl 4-[[N-(5-methoxy-5-oxopentyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328161
ethyl 4-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327224
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785158
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide (CID 111328241) is ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide is CCCCN/C(=N\C)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MWMGFNWPCLWZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2.HI/c1-4-6-9-16-13(15-3)17-12-7-10-18(11-8-12)14(19)20-5-2;/h12H,4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 412.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).