methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C17H24BrN3O3 — CID 111251983

IUPACmethyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCOc1cccc(Br)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H24BrN3O3/c1-19-17(21-9-6-13(7-10-21)16(22)23-2)20-8-11-24-15-5-3-4-14(18)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,19,20)
InChIKeyAKNWAEOAPSYQAL-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.29
Rot. Bonds5

About methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111251983) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111251983
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Namemethyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCCOc1cccc(Br)c1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H24BrN3O3/c1-19-17(21-9-6-13(7-10-21)16(22)23-2)20-8-11-24-15-5-3-4-14(18)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,19,20)
InChIKeyAKNWAEOAPSYQAL-UHFFFAOYSA-N
XLogP2.29
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252211
methyl 1-[N'-methyl-N-[2-(4-propan-2-ylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252521
methyl 1-[N'-methyl-N-[(3-propoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253976
methyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254611
ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155851
ethyl 1-[N-[2-(4-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157931
methyl 1-[N-[3-(2,6-dimethylphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252365
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252881
methyl 1-[N'-methyl-N-[2-(2-methylphenoxy)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252882
ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155056
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252880
methyl 1-[N-[2-[(3-methoxybenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111254557

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111251983) is methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCCOc1cccc(Br)c1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is AKNWAEOAPSYQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-19-17(21-9-6-13(7-10-21)16(22)23-2)20-8-11-24-15-5-3-4-14(18)12-15/h3-5,12-13H,6-11H2,1-2H3,(H,19,20).
What are the key properties of methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111251983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).