ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

C17H33N5O2 — CID 75534639

IUPACethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN2CCC(C)CC2)CC1
InChIInChI=1S/C17H33N5O2/c1-3-24-17(23)22-11-6-15(7-12-22)20-16(18)19-8-13-21-9-4-14(2)5-10-21/h14-15H,3-13H2,1-2H3,(H3,18,19,20)
InChIKeyLFGZOJIUFMJBHS-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.24
Rot. Bonds5

About ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 75534639) has the molecular formula C17H33N5O2 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID75534639
Molecular FormulaC17H33N5O2
Molecular Weight339.48 g/mol
Exact Mass339.26
IUPAC Nameethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCN2CCC(C)CC2)CC1
InChIInChI=1S/C17H33N5O2/c1-3-24-17(23)22-11-6-15(7-12-22)20-16(18)19-8-13-21-9-4-14(2)5-10-21/h14-15H,3-13H2,1-2H3,(H3,18,19,20)
InChIKeyLFGZOJIUFMJBHS-UHFFFAOYSA-N
XLogP1.24
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.24
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'}

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Related Compounds

tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109376706
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109376707
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109377324
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109377325
tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 109378145
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109378288
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109378289
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109379459
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109379460
ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111822498
ethyl 4-[[N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111822499
ethyl 4-[[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111968836

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 75534639) is ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCN2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is LFGZOJIUFMJBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2/c1-3-24-17(23)22-11-6-15(7-12-22)20-16(18)19-8-13-21-9-4-14(2)5-10-21/h14-15H,3-13H2,1-2H3,(H3,18,19,20).
What are the key properties of ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[2-(4-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 75534639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).