ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C16H31IN4O3 — CID 111838288

IUPACethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-3-17-14(18-12-16(22)8-5-9-16)19-13-6-10-20(11-7-13)15(21)23-4-2;/h13,22H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyVMHDKPSPOKKAPA-UHFFFAOYSA-N
MW454.35 g/mol
LogP1.70
Rot. Bonds5

About ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111838288) has the molecular formula C16H31IN4O3 and a molecular weight of 454.35 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111838288
Molecular FormulaC16H31IN4O3
Molecular Weight454.35 g/mol
Exact Mass454.14
IUPAC Nameethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CC1(O)CCC1)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C16H30N4O3.HI/c1-3-17-14(18-12-16(22)8-5-9-16)19-13-6-10-20(11-7-13)15(21)23-4-2;/h13,22H,3-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyVMHDKPSPOKKAPA-UHFFFAOYSA-N
XLogP1.70
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
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 4-[[N-ethyl-N'-[(1-methylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111765903
1-cyclopentyl-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine
CID 111833833
ethyl 4-[[N'-[2-(cyclohexylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329714
ethyl 4-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329836
ethyl 4-[(N-ethyl-N'-prop-2-ynylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111330091
ethyl 4-[[N-ethyl-N'-[3-oxo-3-(propan-2-ylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328441
ethyl 4-[[N-ethyl-N'-[[1-(2-methylphenyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330173
ethyl 4-[[N-ethyl-N'-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785081
ethyl 4-[[N'-[2-[cyclopentyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838356
ethyl 4-[[N'-(2-cycloheptyloxyethyl)-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111830671
ethyl 4-[[N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329717
ethyl 4-[[N'-[2-(tert-butylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111765907

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111838288) is ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CC1(O)CCC1)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is VMHDKPSPOKKAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3.HI/c1-3-17-14(18-12-16(22)8-5-9-16)19-13-6-10-20(11-7-13)15(21)23-4-2;/h13,22H,3-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 454.35 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111838288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).