tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

C19H33IN4O2S — CID 111940350

IUPACtert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-20-17(22-13-16-8-11-26-14-16)21-12-15-6-9-23(10-7-15)18(24)25-19(2,3)4;/h8,11,14-15H,5-7,9-10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyXBNNWHNVDGMKBY-UHFFFAOYSA-N
MW508.47 g/mol
LogP4.07
Rot. Bonds5

About tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111940350) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111940350
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Nametert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-20-17(22-13-16-8-11-26-14-16)21-12-15-6-9-23(10-7-15)18(24)25-19(2,3)4;/h8,11,14-15H,5-7,9-10,12-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyXBNNWHNVDGMKBY-UHFFFAOYSA-N
XLogP4.07
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 54.07
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 tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111940735
1-ethyl-3-[(1-propylpiperidin-4-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940771
tert-butyl 4-[(thiophen-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 78915930
tert-butyl 4-[[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111266852
tert-butyl 4-[[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111616786
tert-butyl 4-[[[N-ethyl-N'-(2-hydroxy-2-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109418579
tert-butyl 3-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110952507
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941381
tert-butyl 4-[(2-thiophen-3-ylacetyl)amino]piperidine-1-carboxylate
CID 71629850
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939906
tert-butyl 3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111877026
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 119140378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111940350) is tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\Cc1ccsc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.I.
What is the InChIKey of tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is XBNNWHNVDGMKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-5-20-17(22-13-16-8-11-26-14-16)21-12-15-6-9-23(10-7-15)18(24)25-19(2,3)4;/h8,11,14-15H,5-7,9-10,12-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111940350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).