2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

C22H38N6O3 — CID 110054674

IUPAC2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(N/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1
InChIInChI=1S/C22H38N6O3/c1-23-21(29)18-28-11-6-19(7-12-28)26-22(25-9-5-20-4-2-15-31-20)24-8-3-10-27-13-16-30-17-14-27/h2,4,15,19H,3,5-14,16-18H2,1H3,(H,23,29)(H2,24,25,26)
InChIKeyRQCGBQKHCTYBRG-UHFFFAOYSA-N
MW434.59 g/mol
LogP0.29
Rot. Bonds10

About 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide

2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (PubChem CID 110054674) has the molecular formula C22H38N6O3 and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
PubChem CID110054674
Molecular FormulaC22H38N6O3
Molecular Weight434.59 g/mol
Exact Mass434.30
IUPAC Name2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCC(N/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1
InChIInChI=1S/C22H38N6O3/c1-23-21(29)18-28-11-6-19(7-12-28)26-22(25-9-5-20-4-2-15-31-20)24-8-3-10-27-13-16-30-17-14-27/h2,4,15,19H,3,5-14,16-18H2,1H3,(H,23,29)(H2,24,25,26)
InChIKeyRQCGBQKHCTYBRG-UHFFFAOYSA-N
XLogP0.29
TPSA94.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 50.29
H-Bond Donors ≤ 53
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'}

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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
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317021
2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054630
1-[2-(furan-2-yl)ethyl]-3-(2-methylcyclopropyl)-2-(3-morpholin-4-ylpropyl)guanidine
CID 111356262
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110056095
1-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)-3-(thian-3-yl)guanidine;hydroiodide
CID 110056775
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110055815
2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054667
2-butyl-1-[2-(furan-2-yl)ethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056024
1-[2-(furan-2-yl)ethyl]-2-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110975840

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide (CID 110054674) is 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is CNC(=O)CN1CCC(N/C(=N/CCCN2CCOCC2)NCCc2ccco2)CC1.
What is the InChIKey of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
The InChIKey is RQCGBQKHCTYBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N6O3/c1-23-21(29)18-28-11-6-19(7-12-28)26-22(25-9-5-20-4-2-15-31-20)24-8-3-10-27-13-16-30-17-14-27/h2,4,15,19H,3,5-14,16-18H2,1H3,(H,23,29)(H2,24,25,26).
What are the key properties of 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide?
2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide has a molecular weight of 434.59 g/mol, XLogP of 0.29, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 110054674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).