methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C20H28BrN3O2 — CID 111252881

IUPACmethyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1(c2cccc(Br)c2)CCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H28BrN3O2/c1-22-19(24-11-7-15(8-12-24)18(25)26-2)23-14-20(9-4-10-20)16-5-3-6-17(21)13-16/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,22,23)
InChIKeyCQOYVJNCLCKFDU-UHFFFAOYSA-N
MW422.37 g/mol
LogP3.33
Rot. Bonds4

About methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252881) has the molecular formula C20H28BrN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111252881
Molecular FormulaC20H28BrN3O2
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Namemethyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCC1(c2cccc(Br)c2)CCC1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H28BrN3O2/c1-22-19(24-11-7-15(8-12-24)18(25)26-2)23-14-20(9-4-10-20)16-5-3-6-17(21)13-16/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,22,23)
InChIKeyCQOYVJNCLCKFDU-UHFFFAOYSA-N
XLogP3.33
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 53.33
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'}

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Related Compounds

methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252880
methyl 1-[N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252949
methyl 1-[N'-methyl-N-[(1-phenylcyclopentyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111254898
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983
methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253426
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-(cyclopropylmethylamino)acetamide
CID 119744818
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942914
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N'-methyl-N-[2-(3-methylphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252322
4-ethoxy-N'-methyl-N-[(1-phenylcyclobutyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959772
ethyl 1-[N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155830
methyl 1-[N'-methyl-N-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253392

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111252881) is methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCC1(c2cccc(Br)c2)CCC1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is CQOYVJNCLCKFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O2/c1-22-19(24-11-7-15(8-12-24)18(25)26-2)23-14-20(9-4-10-20)16-5-3-6-17(21)13-16/h3,5-6,13,15H,4,7-12,14H2,1-2H3,(H,22,23).
What are the key properties of methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 422.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[[1-(3-bromophenyl)cyclobutyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).