ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate

C15H28N4O3 — CID 91416573

IUPACethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCN/C(N)=N/C)CC1
InChIInChI=1S/C15H28N4O3/c1-3-22-14(21)12-7-10-19(11-8-12)13(20)6-4-5-9-18-15(16)17-2/h12H,3-11H2,1-2H3,(H3,16,17,18)
InChIKeyZNLHLTZOFMAOKY-UHFFFAOYSA-N
MW312.41 g/mol
LogP0.49
Rot. Bonds7

About ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate

ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate (PubChem CID 91416573) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate
PubChem CID91416573
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Nameethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCCCN/C(N)=N/C)CC1
InChIInChI=1S/C15H28N4O3/c1-3-22-14(21)12-7-10-19(11-8-12)13(20)6-4-5-9-18-15(16)17-2/h12H,3-11H2,1-2H3,(H3,16,17,18)
InChIKeyZNLHLTZOFMAOKY-UHFFFAOYSA-N
XLogP0.49
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500115
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111500122
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111500123
Ethyl 1-[5-(diaminomethylideneamino)pentanoyl]piperidine-4-carboxylate
CID 68230742
ethyl 1-(N'-methylcarbamimidoyl)piperidine-4-carboxylate
CID 89374633
Ethyl 1-[5-(1-aminoethylideneamino)pentanoyl]piperidine-4-carboxylate
CID 90871660
(1-carbamoyl-5,6-dihydro-4H-pyrimidin-2-yl) piperidine-4-carboxylate
CID 91055597
propan-2-yl 1-[N-(1-acetamidoethyl)-C-methylsulfanylcarbonimidoyl]piperidine-4-carboxylate
CID 173997864
ethyl 1-[N'-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391534
ethyl 1-[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 109391542
2-[1-[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide;hydroiodide
CID 109516336
2-[1-[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 109516337

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate (CID 91416573) is ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCCCN/C(N)=N/C)CC1.
What is the InChIKey of ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate?
The InChIKey is ZNLHLTZOFMAOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-3-22-14(21)12-7-10-19(11-8-12)13(20)6-4-5-9-18-15(16)17-2/h12H,3-11H2,1-2H3,(H3,16,17,18).
What are the key properties of ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate?
ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate has a molecular weight of 312.41 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(N'-methylcarbamimidoyl)amino]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 91416573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).