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

C17H26ClIN4O2 — CID 111044387

IUPACethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccccc2Cl)CC1.I
InChIInChI=1S/C17H25ClN4O2.HI/c1-2-24-17(23)22-11-8-14(9-12-22)21-16(19)20-10-7-13-5-3-4-6-15(13)18;/h3-6,14H,2,7-12H2,1H3,(H3,19,20,21);1H
InChIKeyXRXMVHYTLPABJT-UHFFFAOYSA-N
MW480.78 g/mol
LogP3.03
Rot. Bonds5

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

ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111044387) has the molecular formula C17H26ClIN4O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111044387
Molecular FormulaC17H26ClIN4O2
Molecular Weight480.78 g/mol
Exact Mass480.08
IUPAC Nameethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCc2ccccc2Cl)CC1.I
InChIInChI=1S/C17H25ClN4O2.HI/c1-2-24-17(23)22-11-8-14(9-12-22)21-16(19)20-10-7-13-5-3-4-6-15(13)18;/h3-6,14H,2,7-12H2,1H3,(H3,19,20,21);1H
InChIKeyXRXMVHYTLPABJT-UHFFFAOYSA-N
XLogP3.03
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 53.03
H-Bond Donors ≤ 52
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 4-[[N'-[2-(4-methylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111814089
ethyl 4-[[N'-[[2-(4-chlorophenyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111097043
ethyl 4-[[N'-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111801062
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111036680
ethyl 4-[[N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111036679
ethyl 4-[[N'-[[2-(ethoxymethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111054216
ethyl 4-[[N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025544
(2-chlorophenyl)methyl-[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-methylazanium
CID 8542384
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
ethyl 4-[[N'-[2-(2,3,4-trimethoxyphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111080389
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[2-(3,5-difluorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111090312

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111044387) is ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCc2ccccc2Cl)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is XRXMVHYTLPABJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2.HI/c1-2-24-17(23)22-11-8-14(9-12-22)21-16(19)20-10-7-13-5-3-4-6-15(13)18;/h3-6,14H,2,7-12H2,1H3,(H3,19,20,21);1H.
What are the key properties of ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 480.78 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111044387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).