1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

C22H32FIN4O2 — CID 111833406

IUPAC1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCCC2)cc1F.I
InChIInChI=1S/C22H31FN4O2.HI/c1-3-28-20-10-9-17(14-18(20)23)15-25-22(24-2)26-16-19(21-8-7-13-29-21)27-11-5-4-6-12-27;/h7-10,13-14,19H,3-6,11-12,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyJBOKSNTYLIOKOX-UHFFFAOYSA-N
MW530.43 g/mol
LogP4.33
Rot. Bonds8

About 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111833406) has the molecular formula C22H32FIN4O2 and a molecular weight of 530.43 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111833406
Molecular FormulaC22H32FIN4O2
Molecular Weight530.43 g/mol
Exact Mass530.16
IUPAC Name1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCCC2)cc1F.I
InChIInChI=1S/C22H31FN4O2.HI/c1-3-28-20-10-9-17(14-18(20)23)15-25-22(24-2)26-16-19(21-8-7-13-29-21)27-11-5-4-6-12-27;/h7-10,13-14,19H,3-6,11-12,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyJBOKSNTYLIOKOX-UHFFFAOYSA-N
XLogP4.33
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
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

1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111780020
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006846
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007930
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111833064
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007972
1-[(3-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111006847
1-[(3-chloro-4-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009092
1-[(2-ethoxyphenyl)methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111009062
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111830156
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304004
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111304922
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304005

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111833406) is 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is CCOc1ccc(CN/C(=N/C)NCC(c2ccco2)N2CCCCC2)cc1F.I.
What is the InChIKey of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is JBOKSNTYLIOKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O2.HI/c1-3-28-20-10-9-17(14-18(20)23)15-25-22(24-2)26-16-19(21-8-7-13-29-21)27-11-5-4-6-12-27;/h7-10,13-14,19H,3-6,11-12,15-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 530.43 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-fluorophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111833406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).