ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C18H27Cl2IN4O2 — CID 111328991

IUPACethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)CC1.I
InChIInChI=1S/C18H26Cl2N4O2.HI/c1-3-26-18(25)24-8-5-16(6-9-24)23-17(21-2)22-7-4-13-10-14(19)12-15(20)11-13;/h10-12,16H,3-9H2,1-2H3,(H2,21,22,23);1H
InChIKeyRXOPUDWMHOCTHW-UHFFFAOYSA-N
MW529.25 g/mol
LogP3.94
Rot. Bonds5

About ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111328991) has the molecular formula C18H27Cl2IN4O2 and a molecular weight of 529.25 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111328991
Molecular FormulaC18H27Cl2IN4O2
Molecular Weight529.25 g/mol
Exact Mass528.06
IUPAC Nameethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)CC1.I
InChIInChI=1S/C18H26Cl2N4O2.HI/c1-3-26-18(25)24-8-5-16(6-9-24)23-17(21-2)22-7-4-13-10-14(19)12-15(20)11-13;/h10-12,16H,3-9H2,1-2H3,(H2,21,22,23);1H
InChIKeyRXOPUDWMHOCTHW-UHFFFAOYSA-N
XLogP3.94
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.25
LogP ≤ 53.94
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'}

Analyze ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N'-methyl-N-[2-(2,4,6-trimethylphenyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327687
ethyl 4-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328677
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330159
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017431
ethyl 4-[[N-[2-(3,5-dimethylphenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327589
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328019
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N-[3-(3-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838310

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111328991) is ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCc2cc(Cl)cc(Cl)c2)CC1.I.
What is the InChIKey of ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is RXOPUDWMHOCTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N4O2.HI/c1-3-26-18(25)24-8-5-16(6-9-24)23-17(21-2)22-7-4-13-10-14(19)12-15(20)11-13;/h10-12,16H,3-9H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 529.25 g/mol, XLogP of 3.94, 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-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111328991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).