1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide

C18H23ClIN3O4 — CID 119141870

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C18H22ClN3O4.HI/c1-18(23,15-4-3-5-25-15)11-22-17(20-2)21-10-12-8-13(19)16-14(9-12)24-6-7-26-16;/h3-5,8-9,23H,6-7,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyUIUXJOYQAQCKIW-UHFFFAOYSA-N
MW507.76 g/mol
LogP2.89
Rot. Bonds5

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide (PubChem CID 119141870) has the molecular formula C18H23ClIN3O4 and a molecular weight of 507.76 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
PubChem CID119141870
Molecular FormulaC18H23ClIN3O4
Molecular Weight507.76 g/mol
Exact Mass507.04
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(O)c1ccco1.I
InChIInChI=1S/C18H22ClN3O4.HI/c1-18(23,15-4-3-5-25-15)11-22-17(20-2)21-10-12-8-13(19)16-14(9-12)24-6-7-26-16;/h3-5,8-9,23H,6-7,10-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyUIUXJOYQAQCKIW-UHFFFAOYSA-N
XLogP2.89
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.76
LogP ≤ 52.89
H-Bond Donors ≤ 53
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

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)-2-methylguanidine
CID 119141504
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(furan-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 119141862
1-[2-(furan-2-yl)-2-hydroxypropyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119141863
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313795
1-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119132679
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-ynylguanidine
CID 119141885
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111013954
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-[(2-methylcyclopropyl)methyl]guanidine
CID 119141865
1-[2-(furan-2-yl)-2-hydroxypropyl]-2-methyl-3-prop-2-enylguanidine
CID 119139399

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide (CID 119141870) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(Cl)c2c(c1)OCCO2)NCC(C)(O)c1ccco1.I.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
The InChIKey is UIUXJOYQAQCKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O4.HI/c1-18(23,15-4-3-5-25-15)11-22-17(20-2)21-10-12-8-13(19)16-14(9-12)24-6-7-26-16;/h3-5,8-9,23H,6-7,10-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide has a molecular weight of 507.76 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119141870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).