ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

C16H23BrFIN4O2 — CID 111164556

IUPACethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(Br)c(F)c2)CC1.I
InChIInChI=1S/C16H22BrFN4O2.HI/c1-3-24-16(23)22-8-6-21(7-9-22)15(19-2)20-11-12-4-5-13(17)14(18)10-12;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyWKZPODZTTLBXGS-UHFFFAOYSA-N
MW529.19 g/mol
LogP3.06
Rot. Bonds3

About ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide

ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 111164556) has the molecular formula C16H23BrFIN4O2 and a molecular weight of 529.19 g/mol. Its IUPAC name is ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
PubChem CID111164556
Molecular FormulaC16H23BrFIN4O2
Molecular Weight529.19 g/mol
Exact Mass528.00
IUPAC Nameethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCN(/C(=N/C)NCc2ccc(Br)c(F)c2)CC1.I
InChIInChI=1S/C16H22BrFN4O2.HI/c1-3-24-16(23)22-8-6-21(7-9-22)15(19-2)20-11-12-4-5-13(17)14(18)10-12;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20);1H
InChIKeyWKZPODZTTLBXGS-UHFFFAOYSA-N
XLogP3.06
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.19
LogP ≤ 53.06
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

ethyl 4-[N-[(3-fluoro-4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163596
ethyl 1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157536
ethyl 4-[N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164001
ethyl 4-[N'-methyl-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164274
ethyl 4-[N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164190
ethyl 4-[N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate
CID 111164615
ethyl 4-[N'-methyl-N-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163456
ethyl 4-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162964
ethyl 4-[N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162871
ethyl 4-[N'-methyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163082
ethyl 4-[N-[2-[(3-fluoro-4-methylbenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163846
tert-butyl N-[1-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730899

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide (CID 111164556) is ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is CCOC(=O)N1CCN(/C(=N/C)NCc2ccc(Br)c(F)c2)CC1.I.
What is the InChIKey of ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
The InChIKey is WKZPODZTTLBXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN4O2.HI/c1-3-24-16(23)22-8-6-21(7-9-22)15(19-2)20-11-12-4-5-13(17)14(18)10-12;/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20);1H.
What are the key properties of ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide?
ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 529.19 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-[(4-bromo-3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111164556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).