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

C17H33IN4O3 — CID 110994924

IUPACethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C17H32N4O3.HI/c1-5-18-17(19-10-9-15(22)20-13(3)4)21-11-7-8-14(12-21)16(23)24-6-2;/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,22);1H
InChIKeyIDLODLPXHGLLAZ-UHFFFAOYSA-N
MW468.38 g/mol
LogP1.76
Rot. Bonds7

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

ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994924) has the molecular formula C17H33IN4O3 and a molecular weight of 468.38 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994924
Molecular FormulaC17H33IN4O3
Molecular Weight468.38 g/mol
Exact Mass468.16
IUPAC Nameethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C17H32N4O3.HI/c1-5-18-17(19-10-9-15(22)20-13(3)4)21-11-7-8-14(12-21)16(23)24-6-2;/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,22);1H
InChIKeyIDLODLPXHGLLAZ-UHFFFAOYSA-N
XLogP1.76
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.38
LogP ≤ 51.76
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'-[3-(dimethylamino)-3-oxopropyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994723
ethyl 1-[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]piperidine-3-carboxylate
CID 110994333
ethyl 1-[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994574
ethyl 1-[N-ethyl-N'-[2-(ethylsulfonylamino)ethyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993708
ethyl 1-[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994935
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468
3-[[(4-ethoxypiperidin-1-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111958784
ethyl 1-[N-ethyl-N'-(5-methoxypentyl)carbamimidoyl]piperidine-3-carboxylate
CID 110993587
ethyl 1-[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994447
ethyl 1-[N-ethyl-N'-[3-(methanesulfonamido)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993742
ethyl 1-[N'-[3-(cyclopropylmethoxy)propyl]-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 110994791
ethyl 1-[N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157951

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994924) is ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCC(=O)NC(C)C)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is IDLODLPXHGLLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3.HI/c1-5-18-17(19-10-9-15(22)20-13(3)4)21-11-7-8-14(12-21)16(23)24-6-2;/h13-14H,5-12H2,1-4H3,(H,18,19)(H,20,22);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 468.38 g/mol, XLogP of 1.76, 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'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).