ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H38IN5O4 — CID 111155789

IUPACethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1.I
InChIInChI=1S/C20H37N5O4.HI/c1-4-29-19(27)17-6-10-25(11-7-17)20(22-16-18(26)23(2)3)21-8-5-9-24-12-14-28-15-13-24;/h17H,4-16H2,1-3H3,(H,21,22);1H
InChIKeyGNFRNIHDXYXPMN-UHFFFAOYSA-N
MW539.46 g/mol
LogP0.64
Rot. Bonds8

About ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155789) has the molecular formula C20H38IN5O4 and a molecular weight of 539.46 g/mol. Its IUPAC name is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155789
Molecular FormulaC20H38IN5O4
Molecular Weight539.46 g/mol
Exact Mass539.20
IUPAC Nameethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1.I
InChIInChI=1S/C20H37N5O4.HI/c1-4-29-19(27)17-6-10-25(11-7-17)20(22-16-18(26)23(2)3)21-8-5-9-24-12-14-28-15-13-24;/h17H,4-16H2,1-3H3,(H,21,22);1H
InChIKeyGNFRNIHDXYXPMN-UHFFFAOYSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide;hydroiodide
CID 112019732
Butyl 2-morpholin-4-yl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 46984062
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391533
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 109391541
tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109392427
tert-butyl N-[2-[[N-methyl-C-[4-(morpholine-4-carbonyl)piperidin-1-yl]carbonimidoyl]amino]ethyl]-N-propylcarbamate
CID 109392428
2-[1-[N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109516424
2-[1-[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109517854
2-[1-[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109517855
2-[1-[N-ethyl-N'-(3-ethyl-2-morpholin-4-ylpentyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109517948
N-methyl-2-[1-[N'-methyl-N-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]piperidin-4-yl]acetamide;hydroiodide
CID 109519260
N-methyl-2-[1-[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]piperidin-4-yl]acetamide;hydroiodide
CID 109519310

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155789) is ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)CC1.I.
What is the InChIKey of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is GNFRNIHDXYXPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O4.HI/c1-4-29-19(27)17-6-10-25(11-7-17)20(22-16-18(26)23(2)3)21-8-5-9-24-12-14-28-15-13-24;/h17H,4-16H2,1-3H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).