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

C19H30IN3O3 — CID 110994302

IUPACethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H29N3O3.HI/c1-3-20-19(21-12-14-25-17-10-6-5-7-11-17)22-13-8-9-16(15-22)18(23)24-4-2;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,20,21);1H
InChIKeyIPAUNDPSOCMWGB-UHFFFAOYSA-N
MW475.37 g/mol
LogP2.92
Rot. Bonds7

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

ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994302) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994302
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Nameethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C19H29N3O3.HI/c1-3-20-19(21-12-14-25-17-10-6-5-7-11-17)22-13-8-9-16(15-22)18(23)24-4-2;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,20,21);1H
InChIKeyIPAUNDPSOCMWGB-UHFFFAOYSA-N
XLogP2.92
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 52.92
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993234
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
ethyl 1-[N'-[3-(benzenesulfonyl)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110993515
ethyl 4-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163475
methyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252649
ethyl 1-[N'-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995048
ethyl 1-[N-ethyl-N'-[2-(pyridine-3-carbonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993272
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993795
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994302) is ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCOc1ccccc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is IPAUNDPSOCMWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-3-20-19(21-12-14-25-17-10-6-5-7-11-17)22-13-8-9-16(15-22)18(23)24-4-2;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).