ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

C21H31IN4O3 — CID 110994482

IUPACethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc21)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C21H30N4O3.HI/c1-3-22-21(24-12-7-9-17(15-24)20(27)28-4-2)23-14-19(26)25-13-11-16-8-5-6-10-18(16)25;/h5-6,8,10,17H,3-4,7,9,11-15H2,1-2H3,(H,22,23);1H
InChIKeyYLNZWRUBYCDRKW-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.43
Rot. Bonds5

About ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994482) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994482
Molecular FormulaC21H31IN4O3
Molecular Weight514.41 g/mol
Exact Mass514.14
IUPAC Nameethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc21)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C21H30N4O3.HI/c1-3-22-21(24-12-7-9-17(15-24)20(27)28-4-2)23-14-19(26)25-13-11-16-8-5-6-10-18(16)25;/h5-6,8,10,17H,3-4,7,9,11-15H2,1-2H3,(H,22,23);1H
InChIKeyYLNZWRUBYCDRKW-UHFFFAOYSA-N
XLogP2.43
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.43
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-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994481
(3R)-N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550750
ethyl 1-[N-ethyl-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993795
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111960341
N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethyl-3-(4-methoxyphenyl)pyrrolidine-1-carboximidamide
CID 111731841
ethyl 1-[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994955
ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994302
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N'-(2-benzamidoethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993628
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993328
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747869

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994482) is ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc21)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is YLNZWRUBYCDRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-3-22-21(24-12-7-9-17(15-24)20(27)28-4-2)23-14-19(26)25-13-11-16-8-5-6-10-18(16)25;/h5-6,8,10,17H,3-4,7,9,11-15H2,1-2H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).