ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C16H28N6O2 — CID 111327788

IUPACethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCn2ccnc2)CC1
InChIInChI=1S/C16H28N6O2/c1-3-24-16(23)22-10-5-14(6-11-22)20-15(17-2)19-7-4-9-21-12-8-18-13-21/h8,12-14H,3-7,9-11H2,1-2H3,(H2,17,19,20)
InChIKeyCEXVEEQKJKOQSX-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.06
Rot. Bonds6

About ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111327788) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111327788
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Nameethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCn2ccnc2)CC1
InChIInChI=1S/C16H28N6O2/c1-3-24-16(23)22-10-5-14(6-11-22)20-15(17-2)19-7-4-9-21-12-8-18-13-21/h8,12-14H,3-7,9-11H2,1-2H3,(H2,17,19,20)
InChIKeyCEXVEEQKJKOQSX-UHFFFAOYSA-N
XLogP1.06
TPSA83.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.06
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'}

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Related Compounds

ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-methyl-N-(4-pyrrolidin-1-ylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327682
ethyl 4-[[N'-methyl-N-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328600
ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327224
ethyl 4-[[N'-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327910
ethyl 4-[[N'-methyl-N-(5-piperidin-1-ylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785158
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330207

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111327788) is ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCCn2ccnc2)CC1.
What is the InChIKey of ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is CEXVEEQKJKOQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-3-24-16(23)22-10-5-14(6-11-22)20-15(17-2)19-7-4-9-21-12-8-18-13-21/h8,12-14H,3-7,9-11H2,1-2H3,(H2,17,19,20).
What are the key properties of ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-(3-imidazol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111327788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).