methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate

C17H25N3O3 — CID 136924166

IUPACmethyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
SMILESC=CCN/C(=N\CCc1ccco1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H25N3O3/c1-3-9-18-17(19-10-6-15-5-4-13-23-15)20-11-7-14(8-12-20)16(21)22-2/h3-5,13-14H,1,6-12H2,2H3,(H,18,19)
InChIKeyWPKUWSHSBZDQSM-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.84
Rot. Bonds6

About methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate (PubChem CID 136924166) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
PubChem CID136924166
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Namemethyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
SMILESC=CCN/C(=N\CCc1ccco1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C17H25N3O3/c1-3-9-18-17(19-10-6-15-5-4-13-23-15)20-11-7-14(8-12-20)16(21)22-2/h3-5,13-14H,1,6-12H2,2H3,(H,18,19)
InChIKeyWPKUWSHSBZDQSM-UHFFFAOYSA-N
XLogP1.84
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 136727088
4-(furan-2-carbonyl)-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 136920644
methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541551
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111252705
N'-[2-(furan-2-yl)ethyl]-4-[3-[2-methoxyethyl(methyl)amino]propyl]-N-prop-2-enylpiperidine-1-carboximidamide;hydroiodide
CID 136727227
N'-[2-(furan-2-yl)ethyl]-N-prop-2-enyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 136727011
4-benzyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylpiperazine-1-carboximidamide
CID 136925072
2-ethyl-N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 136727070
N'-[2-(furan-2-yl)ethyl]-N-prop-2-enyl-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboximidamide
CID 136727066
ethyl 1-[N-butan-2-yl-N'-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 110053320
N'-[2-(furan-2-yl)ethyl]-4-(morpholine-4-carbonyl)-N-(2-phenylethyl)piperidine-1-carboximidamide
CID 110053616

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate (CID 136924166) is methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate is C=CCN/C(=N\CCc1ccco1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
The InChIKey is WPKUWSHSBZDQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-9-18-17(19-10-6-15-5-4-13-23-15)20-11-7-14(8-12-20)16(21)22-2/h3-5,13-14H,1,6-12H2,2H3,(H,18,19).
What are the key properties of methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-[2-(furan-2-yl)ethyl]-N-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 136924166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).