methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

C14H20BrN3O2S — CID 111252683

IUPACmethyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(Br)s1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H20BrN3O2S/c1-16-14(17-9-11-3-4-12(15)21-11)18-7-5-10(6-8-18)13(19)20-2/h3-4,10H,5-9H2,1-2H3,(H,16,17)
InChIKeyJJFHINROUHSSTK-UHFFFAOYSA-N
MW374.30 g/mol
LogP2.47
Rot. Bonds3

About methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252683) has the molecular formula C14H20BrN3O2S and a molecular weight of 374.30 g/mol. Its IUPAC name is methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111252683
Molecular FormulaC14H20BrN3O2S
Molecular Weight374.30 g/mol
Exact Mass373.05
IUPAC Namemethyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccc(Br)s1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H20BrN3O2S/c1-16-14(17-9-11-3-4-12(15)21-11)18-7-5-10(6-8-18)13(19)20-2/h3-4,10H,5-9H2,1-2H3,(H,16,17)
InChIKeyJJFHINROUHSSTK-UHFFFAOYSA-N
XLogP2.47
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252059
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
ethyl 1-[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154985
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253439
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111513457
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254357
N-[(5-bromothiophen-2-yl)methyl]-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111167920
methyl 1-[N-(2-bromoprop-2-enyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 119131156

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111252683) is methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1ccc(Br)s1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is JJFHINROUHSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2S/c1-16-14(17-9-11-3-4-12(15)21-11)18-7-5-10(6-8-18)13(19)20-2/h3-4,10H,5-9H2,1-2H3,(H,16,17).
What are the key properties of methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 374.30 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).