2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

C22H31N5O2 — CID 110054630

IUPAC2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(N/C(=N/Cc2ccccc2)NCCc2ccco2)CC1
InChIInChI=1S/C22H31N5O2/c1-23-21(28)17-27-13-10-19(11-14-27)26-22(24-12-9-20-8-5-15-29-20)25-16-18-6-3-2-4-7-18/h2-8,15,19H,9-14,16-17H2,1H3,(H,23,28)(H2,24,25,26)
InChIKeyIJMRTHZYJCFIIK-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.77
Rot. Bonds8

About 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (PubChem CID 110054630) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
PubChem CID110054630
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(N/C(=N/Cc2ccccc2)NCCc2ccco2)CC1
InChIInChI=1S/C22H31N5O2/c1-23-21(28)17-27-13-10-19(11-14-27)26-22(24-12-9-20-8-5-15-29-20)25-16-18-6-3-2-4-7-18/h2-8,15,19H,9-14,16-17H2,1H3,(H,23,28)(H2,24,25,26)
InChIKeyIJMRTHZYJCFIIK-UHFFFAOYSA-N
XLogP1.77
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.77
H-Bond Donors ≤ 53
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

2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619
2-benzyl-1-(1-benzylpiperidin-4-yl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110954221
2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054674
2-benzyl-1-cyclohexyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 110954212
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909919
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
CID 110060291
2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054667
2-[[[(1-benzylpiperidin-4-yl)amino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354056
1-[2-(furan-2-yl)ethyl]-2-[(4-methoxyphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111763842
2-benzyl-1-cyclopent-3-en-1-yl-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110059651

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (CID 110054630) is 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(N/C(=N/Cc2ccccc2)NCCc2ccco2)CC1.
What is the InChIKey of 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is IJMRTHZYJCFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-23-21(28)17-27-13-10-19(11-14-27)26-22(24-12-9-20-8-5-15-29-20)25-16-18-6-3-2-4-7-18/h2-8,15,19H,9-14,16-17H2,1H3,(H,23,28)(H2,24,25,26).
What are the key properties of 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 397.52 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 110054630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).