2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C19H25ClIN3O2 — CID 111540064

IUPAC2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESClc1ccccc1C/N=C(\NCCc1ccco1)NCC1CCCO1.I
InChIInChI=1S/C19H24ClN3O2.HI/c20-18-8-2-1-5-15(18)13-22-19(23-14-17-7-4-12-25-17)21-10-9-16-6-3-11-24-16;/h1-3,5-6,8,11,17H,4,7,9-10,12-14H2,(H2,21,22,23);1H
InChIKeyWYNGWKZTPMAQIW-UHFFFAOYSA-N
MW489.79 g/mol
LogP4.01
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111540064) has the molecular formula C19H25ClIN3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111540064
Molecular FormulaC19H25ClIN3O2
Molecular Weight489.79 g/mol
Exact Mass489.07
IUPAC Name2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESClc1ccccc1C/N=C(\NCCc1ccco1)NCC1CCCO1.I
InChIInChI=1S/C19H24ClN3O2.HI/c20-18-8-2-1-5-15(18)13-22-19(23-14-17-7-4-12-25-17)21-10-9-16-6-3-11-24-16;/h1-3,5-6,8,11,17H,4,7,9-10,12-14H2,(H2,21,22,23);1H
InChIKeyWYNGWKZTPMAQIW-UHFFFAOYSA-N
XLogP4.01
TPSA58.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111491355
2-[(2-ethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111651676
1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111651671
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110053137
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051223
2-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110058857
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110051129
4-[[[[2-(furan-2-yl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111651658
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
2-[(3-fluoro-5-methoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110051675
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 110053001
1-[2-(furan-2-yl)ethyl]-2-[(3-methylphenyl)methyl]-3-(oxan-2-ylmethyl)guanidine
CID 110051520

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111540064) is 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is Clc1ccccc1C/N=C(\NCCc1ccco1)NCC1CCCO1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WYNGWKZTPMAQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.HI/c20-18-8-2-1-5-15(18)13-22-19(23-14-17-7-4-12-25-17)21-10-9-16-6-3-11-24-16;/h1-3,5-6,8,11,17H,4,7,9-10,12-14H2,(H2,21,22,23);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 489.79 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).