methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate

C21H34N4O4 — CID 111252705

IUPACmethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1
InChIInChI=1S/C21H34N4O4/c1-27-20(26)18-6-11-25(12-7-18)21(23-9-5-19-4-2-15-29-19)22-8-3-10-24-13-16-28-17-14-24/h2,4,15,18H,3,5-14,16-17H2,1H3,(H,22,23)
InChIKeyHGTCCSVDBNJIIU-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.38
Rot. Bonds8

About methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111252705) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111252705
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Namemethyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1
InChIInChI=1S/C21H34N4O4/c1-27-20(26)18-6-11-25(12-7-18)21(23-9-5-19-4-2-15-29-19)22-8-3-10-24-13-16-28-17-14-24/h2,4,15,18H,3,5-14,16-17H2,1H3,(H,22,23)
InChIKeyHGTCCSVDBNJIIU-UHFFFAOYSA-N
XLogP1.38
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 4-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111163869
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide
CID 111167781
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252147
4-(furan-2-carbonyl)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111167780
N-[2-(furan-2-yl)ethyl]-3,5-dimethyl-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 111153989
N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)-N'-(3-morpholin-4-ylpropyl)pyrrolidine-1-carboximidamide
CID 110056334
4-(cyclopentylmethoxy)-N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)piperidine-1-carboximidamide
CID 110057410
N-[2-(furan-2-yl)ethyl]-4-(3-methoxypropoxy)-N'-(2-morpholin-4-ylethyl)piperidine-1-carboximidamide;hydroiodide
CID 110057809
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
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-prop-2-enylcarbamimidoyl]piperidine-4-carboxylate
CID 136924166
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'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate (CID 111252705) is methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate is COC(=O)C1CCN(/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1.
What is the InChIKey of methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is HGTCCSVDBNJIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-27-20(26)18-6-11-25(12-7-18)21(23-9-5-19-4-2-15-29-19)22-8-3-10-24-13-16-28-17-14-24/h2,4,15,18H,3,5-14,16-17H2,1H3,(H,22,23).
What are the key properties of methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111252705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).