methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate

C14H21N3O2S — CID 111253439

IUPACmethyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccsc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H21N3O2S/c1-15-14(16-9-11-5-8-20-10-11)17-6-3-12(4-7-17)13(18)19-2/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,15,16)
InChIKeyKLKYVNQZHRUTKL-UHFFFAOYSA-N
MW295.41 g/mol
LogP1.71
Rot. Bonds3

About methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253439) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111253439
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Namemethyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(\NCc1ccsc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C14H21N3O2S/c1-15-14(16-9-11-5-8-20-10-11)17-6-3-12(4-7-17)13(18)19-2/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,15,16)
InChIKeyKLKYVNQZHRUTKL-UHFFFAOYSA-N
XLogP1.71
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 51.71
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

N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110933988
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
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-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
3-(methoxymethyl)-N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736406
methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
methyl 1-[N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253386
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252059
methyl 1-[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252683
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254357

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate (CID 111253439) is methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate is C/N=C(\NCc1ccsc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is KLKYVNQZHRUTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-15-14(16-9-11-5-8-20-10-11)17-6-3-12(4-7-17)13(18)19-2/h5,8,10,12H,3-4,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 295.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).