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

C23H34IN5O2 — CID 110054667

IUPAC2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
SMILESCNC(=O)CN1CCC(N/C(=N/CCc2ccco2)NC(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-18(19-7-4-3-5-8-19)26-23(25-13-10-21-9-6-16-30-21)27-20-11-14-28(15-12-20)17-22(29)24-2;/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,24,29)(H2,25,26,27);1H
InChIKeyIEHCBRWNGCGTED-UHFFFAOYSA-N
MW539.46 g/mol
LogP2.95
Rot. Bonds8

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

2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide (PubChem CID 110054667) has the molecular formula C23H34IN5O2 and a molecular weight of 539.46 g/mol. Its IUPAC name is 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
PubChem CID110054667
Molecular FormulaC23H34IN5O2
Molecular Weight539.46 g/mol
Exact Mass539.18
IUPAC Name2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
SMILESCNC(=O)CN1CCC(N/C(=N/CCc2ccco2)NC(C)c2ccccc2)CC1.I
InChIInChI=1S/C23H33N5O2.HI/c1-18(19-7-4-3-5-8-19)26-23(25-13-10-21-9-6-16-30-21)27-20-11-14-28(15-12-20)17-22(29)24-2;/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,24,29)(H2,25,26,27);1H
InChIKeyIEHCBRWNGCGTED-UHFFFAOYSA-N
XLogP2.95
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.46
LogP ≤ 52.95
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(furan-2-yl)ethyl]-1-[1-(2-methoxyethyl)piperidin-4-yl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110055095
1-(1-cyclopentylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110054522
2-[2-(furan-2-yl)ethyl]-1-(1-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059913
2-[4-[[N'-benzyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054630
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 110054619
2-[2-(furan-2-yl)ethyl]-1-(2-methylcyclopropyl)-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753947
2-[4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054620
2-[4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 110054674
1-(1-benzylpiperidin-4-yl)-2-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236250
2-[2-(furan-2-yl)ethyl]-1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-(1-phenylethyl)guanidine
CID 110057288
1-cyclopentyl-2-[2-(furan-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111841705
N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)pyrrolidine-1-carboximidamide
CID 111493000

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide (CID 110054667) is 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide is CNC(=O)CN1CCC(N/C(=N/CCc2ccco2)NC(C)c2ccccc2)CC1.I.
What is the InChIKey of 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
The InChIKey is IEHCBRWNGCGTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2.HI/c1-18(19-7-4-3-5-8-19)26-23(25-13-10-21-9-6-16-30-21)27-20-11-14-28(15-12-20)17-22(29)24-2;/h3-9,16,18,20H,10-15,17H2,1-2H3,(H,24,29)(H2,25,26,27);1H.
What are the key properties of 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide?
2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 2.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N'-[2-(furan-2-yl)ethyl]-N-(1-phenylethyl)carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide is sourced from PubChem (CID 110054667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).