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

C16H25N3O2S — CID 111252059

IUPACmethyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCc1ccc(CN/C(=N\C)N2CCC(C(=O)OC)CC2)s1
InChIInChI=1S/C16H25N3O2S/c1-4-13-5-6-14(22-13)11-18-16(17-2)19-9-7-12(8-10-19)15(20)21-3/h5-6,12H,4,7-11H2,1-3H3,(H,17,18)
InChIKeyDJANQSUZPQHUOV-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.27
Rot. Bonds4

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

methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252059) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID111252059
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Namemethyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
SMILESCCc1ccc(CN/C(=N\C)N2CCC(C(=O)OC)CC2)s1
InChIInChI=1S/C16H25N3O2S/c1-4-13-5-6-14(22-13)11-18-16(17-2)19-9-7-12(8-10-19)15(20)21-3/h5-6,12H,4,7-11H2,1-3H3,(H,17,18)
InChIKeyDJANQSUZPQHUOV-UHFFFAOYSA-N
XLogP2.27
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.27
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-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252683
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
N-[(5-ethylthiophen-2-yl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748019
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253439
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
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
N-[(5-ethylthiophen-2-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144482
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
methyl 1-[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255138

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate (CID 111252059) is methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is CCc1ccc(CN/C(=N\C)N2CCC(C(=O)OC)CC2)s1.
What is the InChIKey of methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is DJANQSUZPQHUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-13-5-6-14(22-13)11-18-16(17-2)19-9-7-12(8-10-19)15(20)21-3/h5-6,12H,4,7-11H2,1-3H3,(H,17,18).
What are the key properties of methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 323.46 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).