ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H28IN3O4 — CID 111154741

IUPACethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H27N3O4.HI/c1-3-20-19(22-9-7-15(8-10-22)18(23)24-4-2)21-12-14-5-6-16-17(11-14)26-13-25-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,20,21);1H
InChIKeyJZXANXIGPRNSBA-UHFFFAOYSA-N
MW489.35 g/mol
LogP2.77
Rot. Bonds5

About ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111154741) has the molecular formula C19H28IN3O4 and a molecular weight of 489.35 g/mol. Its IUPAC name is ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111154741
Molecular FormulaC19H28IN3O4
Molecular Weight489.35 g/mol
Exact Mass489.11
IUPAC Nameethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H27N3O4.HI/c1-3-20-19(22-9-7-15(8-10-22)18(23)24-4-2)21-12-14-5-6-16-17(11-14)26-13-25-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,20,21);1H
InChIKeyJZXANXIGPRNSBA-UHFFFAOYSA-N
XLogP2.77
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155541
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
ethyl 4-[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]piperazine-1-carboxylate
CID 111163997
ethyl 1-[N'-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154913
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111157386

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111154741) is ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is JZXANXIGPRNSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4.HI/c1-3-20-19(22-9-7-15(8-10-22)18(23)24-4-2)21-12-14-5-6-16-17(11-14)26-13-25-16;/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 489.35 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111154741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).