ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C16H31IN4O3 — CID 110994574

IUPACethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C16H30N4O3.HI/c1-4-9-18-14(21)11-19-16(17-5-2)20-10-7-8-13(12-20)15(22)23-6-3;/h13H,4-12H2,1-3H3,(H,17,19)(H,18,21);1H
InChIKeyLUORGCXUNGQOMU-UHFFFAOYSA-N
MW454.35 g/mol
LogP1.37
Rot. Bonds7

About ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994574) has the molecular formula C16H31IN4O3 and a molecular weight of 454.35 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994574
Molecular FormulaC16H31IN4O3
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Nameethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C16H30N4O3.HI/c1-4-9-18-14(21)11-19-16(17-5-2)20-10-7-8-13(12-20)15(22)23-6-3;/h13H,4-12H2,1-3H3,(H,17,19)(H,18,21);1H
InChIKeyLUORGCXUNGQOMU-UHFFFAOYSA-N
XLogP1.37
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 51.37
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'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994924
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-ethyl-N'-[3-(methanesulfonamido)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993742
ethyl 1-[N'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-[2-(3-fluoroanilino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993807
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468
tert-butyl 3-[[[(3-ethoxycarbonylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110993252
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110037250
ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994447

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994574) is ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCCNC(=O)C/N=C(\NCC)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is LUORGCXUNGQOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.HI/c1-4-9-18-14(21)11-19-16(17-5-2)20-10-7-8-13(12-20)15(22)23-6-3;/h13H,4-12H2,1-3H3,(H,17,19)(H,18,21);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 454.35 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).