ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C20H37IN4O4 — CID 111156890

IUPACethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCN(C(=O)OC(C)(C)C)C2CC2)CC1.I
InChIInChI=1S/C20H36N4O4.HI/c1-6-27-17(25)15-9-12-23(13-10-15)18(21-5)22-11-14-24(16-7-8-16)19(26)28-20(2,3)4;/h15-16H,6-14H2,1-5H3,(H,21,22);1H
InChIKeyPTDWAICVPTWXPL-UHFFFAOYSA-N
MW524.44 g/mol
LogP2.85
Rot. Bonds6

About ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111156890) has the molecular formula C20H37IN4O4 and a molecular weight of 524.44 g/mol. Its IUPAC name is ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111156890
Molecular FormulaC20H37IN4O4
Molecular Weight524.44 g/mol
Exact Mass524.19
IUPAC Nameethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCN(C(=O)OC(C)(C)C)C2CC2)CC1.I
InChIInChI=1S/C20H36N4O4.HI/c1-6-27-17(25)15-9-12-23(13-10-15)18(21-5)22-11-14-24(16-7-8-16)19(26)28-20(2,3)4;/h15-16H,6-14H2,1-5H3,(H,21,22);1H
InChIKeyPTDWAICVPTWXPL-UHFFFAOYSA-N
XLogP2.85
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 52.85
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'}

Analyze ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide with MolForge

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Related Compounds

ethyl 1-[N-[2-[cyclopropyl(cyclopropylmethyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157625
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111738344
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[3-(dimethylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155028
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111211620
tert-butyl N-cyclopropyl-N-[2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 111145282
ethyl 1-[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156336
ethyl 1-[N-(3-methoxy-3-oxopropyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156977
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486
ethyl 1-[N'-methyl-N-[(2-methylcyclohexyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156315
ethyl 1-[N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156722

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111156890) is ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCOC(=O)C1CCN(/C(=N/C)NCCN(C(=O)OC(C)(C)C)C2CC2)CC1.I.
What is the InChIKey of ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is PTDWAICVPTWXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4.HI/c1-6-27-17(25)15-9-12-23(13-10-15)18(21-5)22-11-14-24(16-7-8-16)19(26)28-20(2,3)4;/h15-16H,6-14H2,1-5H3,(H,21,22);1H.
What are the key properties of ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 524.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-[2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111156890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).