1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C20H27IN4O3 — CID 111028669

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC(c1ccco1)N1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H26N4O3.HI/c21-20(23-15-6-7-18-19(13-15)27-12-4-11-26-18)22-14-16(17-5-3-10-25-17)24-8-1-2-9-24;/h3,5-7,10,13,16H,1-2,4,8-9,11-12,14H2,(H3,21,22,23);1H
InChIKeyAMAGMDALKLIFGV-UHFFFAOYSA-N
MW498.37 g/mol
LogP3.62
Rot. Bonds5

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111028669) has the molecular formula C20H27IN4O3 and a molecular weight of 498.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
PubChem CID111028669
Molecular FormulaC20H27IN4O3
Molecular Weight498.37 g/mol
Exact Mass498.11
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC(c1ccco1)N1CCCC1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H26N4O3.HI/c21-20(23-15-6-7-18-19(13-15)27-12-4-11-26-18)22-14-16(17-5-3-10-25-17)24-8-1-2-9-24;/h3,5-7,10,13,16H,1-2,4,8-9,11-12,14H2,(H3,21,22,23);1H
InChIKeyAMAGMDALKLIFGV-UHFFFAOYSA-N
XLogP3.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111054554
2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-phenylguanidine
CID 110913966
1-(4-ethylphenyl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111028634
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111054499
1-(3-ethylphenyl)-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111027456
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]guanidine
CID 111076405
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111027441
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111074706
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-hydroxy-2-phenylpropyl)guanidine
CID 111799976
2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-1-pyridin-2-ylguanidine
CID 119117303
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111801086

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111028669) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is I.N/C(=N\CC(c1ccco1)N1CCCC1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
The InChIKey is AMAGMDALKLIFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.HI/c21-20(23-15-6-7-18-19(13-15)27-12-4-11-26-18)22-14-16(17-5-3-10-25-17)24-8-1-2-9-24;/h3,5-7,10,13,16H,1-2,4,8-9,11-12,14H2,(H3,21,22,23);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 498.37 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111028669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).