ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C17H29IN4O2S — CID 111327535

IUPACethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-18-16(19-12-15-13(3)8-11-24-15)20-14-6-9-21(10-7-14)17(22)23-5-2;/h8,11,14H,4-7,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyWXBSYHQJBYJKRX-UHFFFAOYSA-N
MW480.42 g/mol
LogP3.35
Rot. Bonds5

About ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111327535) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111327535
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Nameethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-4-18-16(19-12-15-13(3)8-11-24-15)20-14-6-9-21(10-7-14)17(22)23-5-2;/h8,11,14H,4-7,9-10,12H2,1-3H3,(H2,18,19,20);1H
InChIKeyWXBSYHQJBYJKRX-UHFFFAOYSA-N
XLogP3.35
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 53.35
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[N-ethyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327423
ethyl 4-[(N'-benzyl-N-ethylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328651
ethyl 4-[[N'-[(4-bromothiophen-2-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328791
ethyl 4-[[N-ethyl-N'-[(1-methylpyrrol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111967522
ethyl 4-[[N-ethyl-N'-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327591
ethyl 4-[[N-ethyl-N'-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111788500
ethyl 4-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111330082
ethyl 4-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329465
ethyl 4-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327560
ethyl 4-[[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328047
ethyl 4-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329161
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111327535) is ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1sccc1C)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is WXBSYHQJBYJKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-4-18-16(19-12-15-13(3)8-11-24-15)20-14-6-9-21(10-7-14)17(22)23-5-2;/h8,11,14H,4-7,9-10,12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111327535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).