1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide

C22H26ClIN4O — CID 110051551

IUPAC1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESClc1ccc(CCN/C(=N/CCc2ccco2)NCCc2ccccc2)cn1.I
InChIInChI=1S/C22H25ClN4O.HI/c23-21-9-8-19(17-27-21)11-14-25-22(26-15-12-20-7-4-16-28-20)24-13-10-18-5-2-1-3-6-18;/h1-9,16-17H,10-15H2,(H2,24,25,26);1H
InChIKeyHSGJCTNRJZUGEF-UHFFFAOYSA-N
MW524.83 g/mol
LogP4.51
Rot. Bonds9

About 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide

1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 110051551) has the molecular formula C22H26ClIN4O and a molecular weight of 524.83 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID110051551
Molecular FormulaC22H26ClIN4O
Molecular Weight524.83 g/mol
Exact Mass524.08
IUPAC Name1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
SMILESClc1ccc(CCN/C(=N/CCc2ccco2)NCCc2ccccc2)cn1.I
InChIInChI=1S/C22H25ClN4O.HI/c23-21-9-8-19(17-27-21)11-14-25-22(26-15-12-20-7-4-16-28-20)24-13-10-18-5-2-1-3-6-18;/h1-9,16-17H,10-15H2,(H2,24,25,26);1H
InChIKeyHSGJCTNRJZUGEF-UHFFFAOYSA-N
XLogP4.51
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.83
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-butyl-1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051545
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110051171
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110050816
2-[2-(furan-2-yl)ethyl]-1-(2-phenylethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111134399
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110051175
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035462
1-[2-(furan-2-yl)ethyl]-2-(6-hydroxyhexyl)-3-(2-phenylethyl)guanidine
CID 110052394
1-[2-(4-chlorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111540992
1-[2-(furan-2-yl)ethyl]-2-[2-(2-hydroxyethoxy)ethyl]-3-(2-phenylethyl)guanidine
CID 111541568
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111541779
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111353749
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 111356537

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 110051551) is 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is Clc1ccc(CCN/C(=N/CCc2ccco2)NCCc2ccccc2)cn1.I.
What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is HSGJCTNRJZUGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O.HI/c23-21-9-8-19(17-27-21)11-14-25-22(26-15-12-20-7-4-16-28-20)24-13-10-18-5-2-1-3-6-18;/h1-9,16-17H,10-15H2,(H2,24,25,26);1H.
What are the key properties of 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide?
1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 524.83 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3-pyridinyl)ethyl]-2-[2-(furan-2-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110051551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).