methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C12H20BrN3O2 — CID 119131156

IUPACmethyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC=C(Br)CN/C(=N\C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H20BrN3O2/c1-9(13)8-15-12(14-2)16-6-4-10(5-7-16)11(17)18-3/h10H,1,4-8H2,2-3H3,(H,14,15)
InChIKeyNIUWVQOPOQBMCM-UHFFFAOYSA-N
MW318.22 g/mol
LogP1.36
Rot. Bonds3

About methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 119131156) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID119131156
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Namemethyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC=C(Br)CN/C(=N\C)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C12H20BrN3O2/c1-9(13)8-15-12(14-2)16-6-4-10(5-7-16)11(17)18-3/h10H,1,4-8H2,2-3H3,(H,14,15)
InChIKeyNIUWVQOPOQBMCM-UHFFFAOYSA-N
XLogP1.36
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 51.36
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'-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 119131162
methyl 1-[N'-methyl-N-(2-oxo-2-piperidin-1-ylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119131071
methyl 1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 111253226
N-(2-bromoprop-2-enyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119114555
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252683
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252477
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111255267
methyl 1-[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252476
methyl 1-[N-[4-(2-methoxyethoxy)butyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252633
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 119131156) is methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C=C(Br)CN/C(=N\C)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is NIUWVQOPOQBMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-9(13)8-15-12(14-2)16-6-4-10(5-7-16)11(17)18-3/h10H,1,4-8H2,2-3H3,(H,14,15).
What are the key properties of methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 318.22 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 119131156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).