ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H34IN3O4 — CID 111156532

IUPACethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCOCC2CCCO2)CC1.I
InChIInChI=1S/C18H33N3O4.HI/c1-3-24-17(22)15-7-10-21(11-8-15)18(19-2)20-9-5-12-23-14-16-6-4-13-25-16;/h15-16H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyHLTRXCQVESDVAY-UHFFFAOYSA-N
MW483.39 g/mol
LogP2.04
Rot. Bonds8

About ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156532) has the molecular formula C18H34IN3O4 and a molecular weight of 483.39 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156532
Molecular FormulaC18H34IN3O4
Molecular Weight483.39 g/mol
Exact Mass483.16
IUPAC Nameethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCOCC2CCCO2)CC1.I
InChIInChI=1S/C18H33N3O4.HI/c1-3-24-17(22)15-7-10-21(11-8-15)18(19-2)20-9-5-12-23-14-16-6-4-13-25-16;/h15-16H,3-14H2,1-2H3,(H,19,20);1H
InChIKeyHLTRXCQVESDVAY-UHFFFAOYSA-N
XLogP2.04
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156336
ethyl 1-[N'-methyl-N-[2-(oxolan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994484
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N-(3-cyclohexylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156205
ethyl 1-[N'-methyl-N-[3-(2-phenylethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155227
ethyl 1-[N'-methyl-N-[4-(1,2,4-triazol-4-yl)butyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111511091
4-(furan-2-carbonyl)-N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111167716
ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994002
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156532) is ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCCCOCC2CCCO2)CC1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is HLTRXCQVESDVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O4.HI/c1-3-24-17(22)15-7-10-21(11-8-15)18(19-2)20-9-5-12-23-14-16-6-4-13-25-16;/h15-16H,3-14H2,1-2H3,(H,19,20);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).