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

C17H28N4O2S — CID 111327320

IUPACethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(CC)s2)CC1
InChIInChI=1S/C17H28N4O2S/c1-4-14-6-7-15(24-14)12-19-16(18-3)20-13-8-10-21(11-9-13)17(22)23-5-2/h6-7,13H,4-5,8-12H2,1-3H3,(H2,18,19,20)
InChIKeyABDAXADTETUEFT-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.60
Rot. Bonds5

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

ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327320) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327320
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Nameethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(CC)s2)CC1
InChIInChI=1S/C17H28N4O2S/c1-4-14-6-7-15(24-14)12-19-16(18-3)20-13-8-10-21(11-9-13)17(22)23-5-2/h6-7,13H,4-5,8-12H2,1-3H3,(H2,18,19,20)
InChIKeyABDAXADTETUEFT-UHFFFAOYSA-N
XLogP2.60
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
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

ethyl 4-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327873
ethyl 4-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327230
ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328844
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330086
ethyl 4-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328556
ethyl 4-[[N-[(2,5-dimethylfuran-3-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111796057
ethyl 4-[[N'-methyl-N-[(4-propan-2-yloxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327538
ethyl 4-[[N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111785074
ethyl 4-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775194
ethyl 4-[[N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327149
ethyl 4-[[N-[(4-carbamoylphenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327855

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111327320) is ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCc2ccc(CC)s2)CC1.
What is the InChIKey of ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is ABDAXADTETUEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-4-14-6-7-15(24-14)12-19-16(18-3)20-13-8-10-21(11-9-13)17(22)23-5-2/h6-7,13H,4-5,8-12H2,1-3H3,(H2,18,19,20).
What are the key properties of ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 352.50 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).