ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C16H26IN3O2S — CID 110993122

IUPACethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-3-17-16(18-10-13-7-9-22-12-13)19-8-5-6-14(11-19)15(20)21-4-2;/h7,9,12,14H,3-6,8,10-11H2,1-2H3,(H,17,18);1H
InChIKeyMKFATSMEEZBDHC-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.11
Rot. Bonds5

About ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993122) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993122
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC Nameethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-3-17-16(18-10-13-7-9-22-12-13)19-8-5-6-14(11-19)15(20)21-4-2;/h7,9,12,14H,3-6,8,10-11H2,1-2H3,(H,17,18);1H
InChIKeyMKFATSMEEZBDHC-UHFFFAOYSA-N
XLogP3.11
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993182
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994586
ethyl 1-[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994031
ethyl 1-[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994587
ethyl 1-[N-ethyl-N'-[(3-hydroxy-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993118
ethyl 1-[N-ethyl-N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994712
ethyl 1-[N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993230
ethyl 1-[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994168
ethyl 1-[N-ethyl-N'-[[3-(pyrrolidine-1-carbonylamino)phenyl]methyl]carbamimidoyl]piperidine-3-carboxylate
CID 110995161
ethyl 1-[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110995068
ethyl 1-[N-ethyl-N'-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994412
ethyl 1-[N-ethyl-N'-[(6-methoxy-2-pyridinyl)methyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993592

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993122) is ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\Cc1ccsc1)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is MKFATSMEEZBDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/c1-3-17-16(18-10-13-7-9-22-12-13)19-8-5-6-14(11-19)15(20)21-4-2;/h7,9,12,14H,3-6,8,10-11H2,1-2H3,(H,17,18);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).