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

C17H27IN4O3 — CID 111028449

IUPACethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCOc2ccccc2)CC1.I
InChIInChI=1S/C17H26N4O3.HI/c1-2-23-17(22)21-11-8-14(9-12-21)20-16(18)19-10-13-24-15-6-4-3-5-7-15;/h3-7,14H,2,8-13H2,1H3,(H3,18,19,20);1H
InChIKeyBJIPVSZDIDFTJW-UHFFFAOYSA-N
MW462.33 g/mol
LogP2.21
Rot. Bonds6

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

ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111028449) has the molecular formula C17H27IN4O3 and a molecular weight of 462.33 g/mol. Its IUPAC name is ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111028449
Molecular FormulaC17H27IN4O3
Molecular Weight462.33 g/mol
Exact Mass462.11
IUPAC Nameethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCOc2ccccc2)CC1.I
InChIInChI=1S/C17H26N4O3.HI/c1-2-23-17(22)21-11-8-14(9-12-21)20-16(18)19-10-13-24-15-6-4-3-5-7-15;/h3-7,14H,2,8-13H2,1H3,(H3,18,19,20);1H
InChIKeyBJIPVSZDIDFTJW-UHFFFAOYSA-N
XLogP2.21
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 52.21
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'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111078544
ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111061064
ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111061065
ethyl 4-[[N'-[2-(4-phenylmethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111072174
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
1-cyclopropyl-2-(2-phenoxyethyl)guanidine
CID 62361569
ethyl 4-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327813
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
1-cyclopropyl-2-(2-phenoxyethyl)guanidine;hydrobromide
CID 126812379
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111028449) is ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCOc2ccccc2)CC1.I.
What is the InChIKey of ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is BJIPVSZDIDFTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3.HI/c1-2-23-17(22)21-11-8-14(9-12-21)20-16(18)19-10-13-24-15-6-4-3-5-7-15;/h3-7,14H,2,8-13H2,1H3,(H3,18,19,20);1H.
What are the key properties of ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 462.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111028449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).