ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H26IN3O3 — CID 111156276

IUPACethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N\C)NCc2cc3ccccc3o2)CC1.I
InChIInChI=1S/C19H25N3O3.HI/c1-3-24-18(23)14-8-10-22(11-9-14)19(20-2)21-13-16-12-15-6-4-5-7-17(15)25-16;/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,20,21);1H
InChIKeyLUXXRDBGXNPKLN-UHFFFAOYSA-N
MW471.34 g/mol
LogP3.40
Rot. Bonds4

About ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156276) has the molecular formula C19H26IN3O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156276
Molecular FormulaC19H26IN3O3
Molecular Weight471.34 g/mol
Exact Mass471.10
IUPAC Nameethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N\C)NCc2cc3ccccc3o2)CC1.I
InChIInChI=1S/C19H25N3O3.HI/c1-3-24-18(23)14-8-10-22(11-9-14)19(20-2)21-13-16-12-15-6-4-5-7-17(15)25-16;/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,20,21);1H
InChIKeyLUXXRDBGXNPKLN-UHFFFAOYSA-N
XLogP3.40
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 53.40
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

methyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252924
ethyl 1-[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157737
ethyl 1-[N-[[2-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154829
ethyl 1-(1-benzofuran-2-ylmethyl)piperidine-4-carboxylate
CID 3266236
ethyl 1-[N'-methyl-N-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155211
ethyl 1-[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156585
ethyl 1-[N'-methyl-N-[(2-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155398
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
ethyl 1-[N'-methyl-N-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156645
ethyl 1-[N'-methyl-N-[[3-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155382
ethyl 1-[N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155325
ethyl 1-[N-[(4-bromo-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977314

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156276) is ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N\C)NCc2cc3ccccc3o2)CC1.I.
What is the InChIKey of ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LUXXRDBGXNPKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.HI/c1-3-24-18(23)14-8-10-22(11-9-14)19(20-2)21-13-16-12-15-6-4-5-7-17(15)25-16;/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 471.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-(1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).