ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C20H33IN4O3 — CID 111964894

IUPACethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-3-21-19(22-12-15-26-16-17-8-6-5-7-9-17)23-18-10-13-24(14-11-18)20(25)27-4-2;/h5-9,18H,3-4,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyINRFJLLQCKCBKG-UHFFFAOYSA-N
MW504.41 g/mol
LogP3.00
Rot. Bonds8

About ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111964894) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111964894
Molecular FormulaC20H33IN4O3
Molecular Weight504.41 g/mol
Exact Mass504.16
IUPAC Nameethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCOCc1ccccc1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C20H32N4O3.HI/c1-3-21-19(22-12-15-26-16-17-8-6-5-7-9-17)23-18-10-13-24(14-11-18)20(25)27-4-2;/h5-9,18H,3-4,10-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyINRFJLLQCKCBKG-UHFFFAOYSA-N
XLogP3.00
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
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 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N'-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328187
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N-ethyl-N'-[2-oxo-2-(2-phenylethylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328215
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111978883
ethyl 4-[[N-ethyl-N'-[2-(2-methylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328058
ethyl 4-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329156
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785153
ethyl 4-[[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327614
ethyl 4-[[N-ethyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329667
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N-ethyl-N'-[3-(4-phenylpiperazin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329323

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111964894) is ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCOCc1ccccc1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is INRFJLLQCKCBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-3-21-19(22-12-15-26-16-17-8-6-5-7-9-17)23-18-10-13-24(14-11-18)20(25)27-4-2;/h5-9,18H,3-4,10-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-(2-phenylmethoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111964894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).