methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C22H31IN4O3S — CID 110055243

IUPACmethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCOC(=O)N1CCC(N/C(=N/CCc2ccco2)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-28-22(27)26-14-10-18(11-15-26)25-21(23-12-9-19-6-5-16-29-19)24-13-17-30-20-7-3-2-4-8-20;/h2-8,16,18H,9-15,17H2,1H3,(H2,23,24,25);1H
InChIKeyAGNTUIJWPXBIEG-UHFFFAOYSA-N
MW558.49 g/mol
LogP4.00
Rot. Bonds8

About methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 110055243) has the molecular formula C22H31IN4O3S and a molecular weight of 558.49 g/mol. Its IUPAC name is methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Namemethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID110055243
Molecular FormulaC22H31IN4O3S
Molecular Weight558.49 g/mol
Exact Mass558.12
IUPAC Namemethyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCOC(=O)N1CCC(N/C(=N/CCc2ccco2)NCCSc2ccccc2)CC1.I
InChIInChI=1S/C22H30N4O3S.HI/c1-28-22(27)26-14-10-18(11-15-26)25-21(23-12-9-19-6-5-16-29-19)24-13-17-30-20-7-3-2-4-8-20;/h2-8,16,18H,9-15,17H2,1H3,(H2,23,24,25);1H
InChIKeyAGNTUIJWPXBIEG-UHFFFAOYSA-N
XLogP4.00
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine
CID 110059906
methyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 110055218
methyl 4-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110040424
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110055799
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(3-phenylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111860820
1-[2-(furan-2-yl)ethyl]-3-[1-(3-methoxypropanoyl)piperidin-4-yl]-2-(2-methylsulfanylethyl)guanidine
CID 110060330
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(1-propanoylpyrrolidin-3-yl)guanidine;hydroiodide
CID 110059891
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-(4-methylpentyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111861916
2-[2-(furan-2-yl)ethyl]-1-(2-phenylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 136920682
4-[[N'-butyl-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxamide;hydroiodide
CID 110054981
N-[3-[[[2-(furan-2-yl)ethylamino]-(2-phenylsulfanylethylamino)methylidene]amino]propyl]acetamide
CID 111842352
ethyl 4-[[N-[2-(furan-2-yl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111861076

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 110055243) is methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is COC(=O)N1CCC(N/C(=N/CCc2ccco2)NCCSc2ccccc2)CC1.I.
What is the InChIKey of methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is AGNTUIJWPXBIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.HI/c1-28-22(27)26-14-10-18(11-15-26)25-21(23-12-9-19-6-5-16-29-19)24-13-17-30-20-7-3-2-4-8-20;/h2-8,16,18H,9-15,17H2,1H3,(H2,23,24,25);1H.
What are the key properties of methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 558.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-[2-(furan-2-yl)ethyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 110055243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).