ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H27Cl2IN4O3 — CID 111085044

IUPACethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCOc2ccc(Cl)cc2Cl)CC1.I
InChIInChI=1S/C18H26Cl2N4O3.HI/c1-2-26-18(25)24-9-6-14(7-10-24)23-17(21)22-8-3-11-27-16-5-4-13(19)12-15(16)20;/h4-5,12,14H,2-3,6-11H2,1H3,(H3,21,22,23);1H
InChIKeyKXFRAKRCMHVUJV-UHFFFAOYSA-N
MW545.25 g/mol
LogP3.91
Rot. Bonds7

About ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111085044) has the molecular formula C18H27Cl2IN4O3 and a molecular weight of 545.25 g/mol. Its IUPAC name is ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111085044
Molecular FormulaC18H27Cl2IN4O3
Molecular Weight545.25 g/mol
Exact Mass544.05
IUPAC Nameethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCCOc2ccc(Cl)cc2Cl)CC1.I
InChIInChI=1S/C18H26Cl2N4O3.HI/c1-2-26-18(25)24-9-6-14(7-10-24)23-17(21)22-8-3-11-27-16-5-4-13(19)12-15(16)20;/h4-5,12,14H,2-3,6-11H2,1H3,(H3,21,22,23);1H
InChIKeyKXFRAKRCMHVUJV-UHFFFAOYSA-N
XLogP3.91
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.25
LogP ≤ 53.91
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-[3-(2,4-dichlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328158
ethyl 4-[[N'-[3-(3-methoxyphenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111816962
ethyl 4-[[N'-[2-(3,5-dimethylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111078544
ethyl 4-[[N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111074326
ethyl 4-[[N'-[2-(2-chlorophenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111044387
2-methylpropyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561064
ethyl 4-[[N'-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111028449
2-(2,4-dichlorophenoxy)-N-(1-propanoylpiperidin-4-yl)acetamide
CID 108553385
ethyl 4-[[N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111035745
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111025635
ethyl 4-[[N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111038534
ethyl 4-[[N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111800979

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111085044) is ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/CCCOc2ccc(Cl)cc2Cl)CC1.I.
What is the InChIKey of ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is KXFRAKRCMHVUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O3.HI/c1-2-26-18(25)24-9-6-14(7-10-24)23-17(21)22-8-3-11-27-16-5-4-13(19)12-15(16)20;/h4-5,12,14H,2-3,6-11H2,1H3,(H3,21,22,23);1H.
What are the key properties of ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 545.25 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[3-(2,4-dichlorophenoxy)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111085044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).