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

C17H25BrClIN4O2 — CID 111329989

IUPACethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2Cl)CC1.I
InChIInChI=1S/C17H24BrClN4O2.HI/c1-3-25-17(24)23-8-6-14(7-9-23)22-16(20-2)21-11-12-4-5-13(18)10-15(12)19;/h4-5,10,14H,3,6-9,11H2,1-2H3,(H2,20,21,22);1H
InChIKeyMMCXMNVMZNIXJE-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.01
Rot. Bonds4

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

ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111329989) has the molecular formula C17H25BrClIN4O2 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111329989
Molecular FormulaC17H25BrClIN4O2
Molecular Weight559.67 g/mol
Exact Mass557.99
IUPAC Nameethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2Cl)CC1.I
InChIInChI=1S/C17H24BrClN4O2.HI/c1-3-25-17(24)23-8-6-14(7-9-23)22-16(20-2)21-11-12-4-5-13(18)10-15(12)19;/h4-5,10,14H,3,6-9,11H2,1-2H3,(H2,20,21,22);1H
InChIKeyMMCXMNVMZNIXJE-UHFFFAOYSA-N
XLogP4.01
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.01
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-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 4-[[N-[(5-bromo-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111330058
1-[(4-bromo-2-chlorophenyl)methyl]-3-cyclopropyl-2-methylguanidine
CID 110934267
ethyl 4-[[N-[(4-chloro-2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838334
ethyl 4-[[N'-[(4-bromo-2-chlorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111084619
ethyl 4-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327873
ethyl 4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329740
ethyl 4-[[N-[(2,5-dimethylfuran-3-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111796057
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328763
ethyl 4-[[N-[2-(3,5-dichlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328991
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111329989) is ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2Cl)CC1.I.
What is the InChIKey of ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is MMCXMNVMZNIXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrClN4O2.HI/c1-3-25-17(24)23-8-6-14(7-9-23)22-16(20-2)21-11-12-4-5-13(18)10-15(12)19;/h4-5,10,14H,3,6-9,11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 559.67 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(4-bromo-2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111329989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).