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

C15H29IN4O4 — CID 111025635

IUPACethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)CCC/N=C(\N)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C15H28N4O4.HI/c1-3-22-13(20)6-5-9-17-14(16)18-12-7-10-19(11-8-12)15(21)23-4-2;/h12H,3-11H2,1-2H3,(H3,16,17,18);1H
InChIKeyNKGAAYHCQDAWQA-UHFFFAOYSA-N
MW456.33 g/mol
LogP1.47
Rot. Bonds7

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

ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111025635) has the molecular formula C15H29IN4O4 and a molecular weight of 456.33 g/mol. Its IUPAC name is ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111025635
Molecular FormulaC15H29IN4O4
Molecular Weight456.33 g/mol
Exact Mass456.12
IUPAC Nameethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)CCC/N=C(\N)NC1CCN(C(=O)OCC)CC1.I
InChIInChI=1S/C15H28N4O4.HI/c1-3-22-13(20)6-5-9-17-14(16)18-12-7-10-19(11-8-12)15(21)23-4-2;/h12H,3-11H2,1-2H3,(H3,16,17,18);1H
InChIKeyNKGAAYHCQDAWQA-UHFFFAOYSA-N
XLogP1.47
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 4-[[N'-(3-methylsulfonylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111067190
ethyl 4-[[N'-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111059784
ethyl 4-[[N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111060379
ethyl 4-[[N'-(4-cyclopentylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111814752
ethyl 4-[[N'-[3-(butan-2-ylamino)-3-oxopropyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111073366
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
ethyl 4-[[N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111023102
ethyl 4-[[N'-[2-(1-methylpiperidin-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111085432
ethyl 4-[[N'-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111044718
ethyl 4-[[N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111066494
ethyl 4-[[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110033296

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111025635) is ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)CCC/N=C(\N)NC1CCN(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is NKGAAYHCQDAWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O4.HI/c1-3-22-13(20)6-5-9-17-14(16)18-12-7-10-19(11-8-12)15(21)23-4-2;/h12H,3-11H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 456.33 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-(4-ethoxy-4-oxobutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111025635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).