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

C17H24BrClIN3O2 — CID 111253480

IUPACmethyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C17H23BrClN3O2.HI/c1-3-20-17(21-11-13-4-5-14(18)10-15(13)19)22-8-6-12(7-9-22)16(23)24-2;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21);1H
InChIKeyLRRSQSHFQCWTQU-UHFFFAOYSA-N
MW544.66 g/mol
LogP4.07
Rot. Bonds4

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

methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111253480) has the molecular formula C17H24BrClIN3O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111253480
Molecular FormulaC17H24BrClIN3O2
Molecular Weight544.66 g/mol
Exact Mass542.98
IUPAC Namemethyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1Cl)N1CCC(C(=O)OC)CC1.I
InChIInChI=1S/C17H23BrClN3O2.HI/c1-3-20-17(21-11-13-4-5-14(18)10-15(13)19)22-8-6-12(7-9-22)16(23)24-2;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21);1H
InChIKeyLRRSQSHFQCWTQU-UHFFFAOYSA-N
XLogP4.07
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253481
N'-[(4-bromo-2-chlorophenyl)methyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111959257
methyl 1-[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253399
methyl 1-[N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254937
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
methyl 1-[N-ethyl-N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253346
methyl 1-[N'-[[4-[(dimethylamino)methyl]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253680
methyl 1-[N-ethyl-N'-[[4-(ethylcarbamoyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254606
methyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253145
methyl 1-[N'-[2-(2-chlorophenyl)-2-methylpropyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253692
methyl 1-[N-ethyl-N'-[[2-(phenoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252691
methyl 1-[N-ethyl-N'-[(2,4,6-trimethoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255283

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111253480) is methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1Cl)N1CCC(C(=O)OC)CC1.I.
What is the InChIKey of methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LRRSQSHFQCWTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrClN3O2.HI/c1-3-20-17(21-11-13-4-5-14(18)10-15(13)19)22-8-6-12(7-9-22)16(23)24-2;/h4-5,10,12H,3,6-9,11H2,1-2H3,(H,20,21);1H.
What are the key properties of methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 544.66 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[(4-bromo-2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111253480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).