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Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C16H25BrN4O2S — CID 111328844

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2ccc(Br)s2)CC1
InChIInChI=1S/C16H25BrN4O2S/c1-3-23-16(22)21-10-7-12(8-11-21)20-15(18-2)19-9-6-13-4-5-14(17)24-13/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,20)
InChIKeyDNUGOVIENZBTAX-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.84
Rot. Bonds5

About Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111328844) has the molecular formula C16H25BrN4O2S and a molecular weight of 417.37 g/mol. Its IUPAC name is ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound NameEthyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111328844
Molecular FormulaC16H25BrN4O2S
Molecular Weight417.37 g/mol
Exact Mass416.09
IUPAC Nameethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCc2ccc(Br)s2)CC1
InChIInChI=1S/C16H25BrN4O2S/c1-3-23-16(22)21-10-7-12(8-11-21)20-15(18-2)19-9-6-13-4-5-14(17)24-13/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,20)
InChIKeyDNUGOVIENZBTAX-UHFFFAOYSA-N
XLogP2.84
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.84
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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Frequently Asked Questions

What is the IUPAC name of Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111328844) is ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCc2ccc(Br)s2)CC1.
What is the InChIKey of Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is DNUGOVIENZBTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2S/c1-3-23-16(22)21-10-7-12(8-11-21)20-15(18-2)19-9-6-13-4-5-14(17)24-13/h4-5,12H,3,6-11H2,1-2H3,(H2,18,19,20).
What are the key properties of Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
Ethyl 4-[[N-[2-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 417.37 g/mol, XLogP of 2.84, 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-(5-bromothiophen-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111328844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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