ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C16H30IN3O2 — CID 119130245

IUPACethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCC/N=C(/NC1CC1(C)C)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C16H29N3O2.HI/c1-5-17-15(18-13-11-16(13,3)4)19-9-7-12(8-10-19)14(20)21-6-2;/h12-13H,5-11H2,1-4H3,(H,17,18);1H
InChIKeyYAKPTLVHWOEGPY-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.64
Rot. Bonds4

About ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 119130245) has the molecular formula C16H30IN3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID119130245
Molecular FormulaC16H30IN3O2
Molecular Weight423.34 g/mol
Exact Mass423.14
IUPAC Nameethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCC/N=C(/NC1CC1(C)C)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C16H29N3O2.HI/c1-5-17-15(18-13-11-16(13,3)4)19-9-7-12(8-10-19)14(20)21-6-2;/h12-13H,5-11H2,1-4H3,(H,17,18);1H
InChIKeyYAKPTLVHWOEGPY-UHFFFAOYSA-N
XLogP2.64
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-ethyl-N-(2-methylcyclopropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155837
ethyl 1-(N'-ethylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111157305
methyl 1-[N-(2,2-dimethylcyclopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 119131056
ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109391543
N-(2,2-dimethylcyclopropyl)-N'-ethyl-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119130051
ethyl 1-(methylcarbamoyl)piperidine-4-carboxylate
CID 13106482
ethyl 1-[N-(2-methylcyclopropyl)-N'-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 75533317
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
ethyl 1-[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156540
ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154846
ethyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119161217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 119130245) is ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CC/N=C(/NC1CC1(C)C)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is YAKPTLVHWOEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.HI/c1-5-17-15(18-13-11-16(13,3)4)19-9-7-12(8-10-19)14(20)21-6-2;/h12-13H,5-11H2,1-4H3,(H,17,18);1H.
What are the key properties of ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(2,2-dimethylcyclopropyl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 119130245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).