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

C15H28IN3O3 — CID 110994002

IUPACethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC2CCCO2)C1.I
InChIInChI=1S/C15H27N3O3.HI/c1-3-20-14(19)12-6-4-8-18(11-12)15(16-2)17-10-13-7-5-9-21-13;/h12-13H,3-11H2,1-2H3,(H,16,17);1H
InChIKeyDVNICDUYWVDRBA-UHFFFAOYSA-N
MW425.31 g/mol
LogP1.63
Rot. Bonds4

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

ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994002) has the molecular formula C15H28IN3O3 and a molecular weight of 425.31 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994002
Molecular FormulaC15H28IN3O3
Molecular Weight425.31 g/mol
Exact Mass425.12
IUPAC Nameethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCC2CCCO2)C1.I
InChIInChI=1S/C15H27N3O3.HI/c1-3-20-14(19)12-6-4-8-18(11-12)15(16-2)17-10-13-7-5-9-21-13;/h12-13H,3-11H2,1-2H3,(H,16,17);1H
InChIKeyDVNICDUYWVDRBA-UHFFFAOYSA-N
XLogP1.63
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-methyl-N-[2-(oxolan-2-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994484
ethyl 1-[N'-methyl-N-[(1-propylpiperidin-4-yl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995177
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N'-methyl-N-(2-methyl-3-piperidin-1-ylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995022
ethyl 1-[N'-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156532
ethyl 1-[N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994952
ethyl 1-[N-[2-(2-methoxyethoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993343
ethyl 1-[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994283
ethyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993724
methyl 1-[N'-methyl-N-(oxan-2-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131170
ethyl 1-[N'-methyl-N-[[3-(oxolane-2-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993322

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994002) is ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCC2CCCO2)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is DVNICDUYWVDRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3.HI/c1-3-20-14(19)12-6-4-8-18(11-12)15(16-2)17-10-13-7-5-9-21-13;/h12-13H,3-11H2,1-2H3,(H,16,17);1H.
What are the key properties of ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 425.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).