ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H29IN4O3 — CID 111155523

IUPACethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H28N4O3.HI/c1-3-20-19(21-14-17(24)22-16-8-6-5-7-9-16)23-12-10-15(11-13-23)18(25)26-4-2;/h5-9,15H,3-4,10-14H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyOYTWUAAAJWQBFR-UHFFFAOYSA-N
MW488.37 g/mol
LogP2.48
Rot. Bonds6

About ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155523) has the molecular formula C19H29IN4O3 and a molecular weight of 488.37 g/mol. Its IUPAC name is ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155523
Molecular FormulaC19H29IN4O3
Molecular Weight488.37 g/mol
Exact Mass488.13
IUPAC Nameethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C19H28N4O3.HI/c1-3-20-19(21-14-17(24)22-16-8-6-5-7-9-16)23-12-10-15(11-13-23)18(25)26-4-2;/h5-9,15H,3-4,10-14H2,1-2H3,(H,20,21)(H,22,24);1H
InChIKeyOYTWUAAAJWQBFR-UHFFFAOYSA-N
XLogP2.48
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 52.48
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'}

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Related Compounds

ethyl 1-[N-ethyl-N'-[2-(3-ethynylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155867
methyl 1-[N-ethyl-N'-[2-(3-ethylanilino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252587
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-phenylacetamide
CID 110962985
ethyl 1-[N'-[[4-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111155802
ethyl 1-[N-ethyl-N'-(3-methyl-2-phenylbutyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157118
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
ethyl 1-[N-ethyl-N'-[3-(N-methylanilino)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156908
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993807
ethyl 1-[N-ethyl-N'-[[2-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157403
ethyl 1-[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157332
ethyl 1-[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154846
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N-phenylacetamide;hydroiodide
CID 111526660

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155523) is ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC(=O)Nc1ccccc1)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is OYTWUAAAJWQBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.HI/c1-3-20-19(21-14-17(24)22-16-8-6-5-7-9-16)23-12-10-15(11-13-23)18(25)26-4-2;/h5-9,15H,3-4,10-14H2,1-2H3,(H,20,21)(H,22,24);1H.
What are the key properties of ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 488.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-(2-anilino-2-oxoethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).