ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C18H33IN4O3 — CID 110037354

IUPACethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C18H32N4O3.HI/c1-4-25-17(24)14-9-11-22(12-10-14)18(19-13-16(23)21(2)3)20-15-7-5-6-8-15;/h14-15H,4-13H2,1-3H3,(H,19,20);1H
InChIKeyLJBAKEUUJXXQMZ-UHFFFAOYSA-N
MW480.39 g/mol
LogP1.86
Rot. Bonds5

About ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 110037354) has the molecular formula C18H33IN4O3 and a molecular weight of 480.39 g/mol. Its IUPAC name is ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID110037354
Molecular FormulaC18H33IN4O3
Molecular Weight480.39 g/mol
Exact Mass480.16
IUPAC Nameethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I
InChIInChI=1S/C18H32N4O3.HI/c1-4-25-17(24)14-9-11-22(12-10-14)18(19-13-16(23)21(2)3)20-15-7-5-6-8-15;/h14-15H,4-13H2,1-3H3,(H,19,20);1H
InChIKeyLJBAKEUUJXXQMZ-UHFFFAOYSA-N
XLogP1.86
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 51.86
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-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500122
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500123
2-[[(cyclopentylamino)-[4-(methoxymethyl)-4-methylpiperidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 86815307
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391533
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391534
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391541
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391542
Ethyl 4-[[ethylamino-[4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl]methylidene]amino]butanoate;hydroiodide
CID 109516558
Ethyl 4-[[ethylamino-[4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl]methylidene]amino]butanoate
CID 109516559
Cyclopentyl 4-[[ethylamino-[4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl]methylidene]amino]butanoate;hydroiodide
CID 109516950
Cyclopentyl 4-[[ethylamino-[4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl]methylidene]amino]butanoate
CID 109516951
ethyl 4-[[N-methyl-C-[4-[2-(methylamino)-2-oxoethyl]piperidin-1-yl]carbonimidoyl]amino]butanoate;hydroiodide
CID 109518058

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 110037354) is ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N\CC(=O)N(C)C)NC2CCCC2)CC1.I.
What is the InChIKey of ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is LJBAKEUUJXXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3.HI/c1-4-25-17(24)14-9-11-22(12-10-14)18(19-13-16(23)21(2)3)20-15-7-5-6-8-15;/h14-15H,4-13H2,1-3H3,(H,19,20);1H.
What are the key properties of ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-cyclopentyl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 110037354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).