2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide

C21H27ClIN3O — CID 111620885

IUPAC2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C21H26ClN3O.HI/c1-2-23-21(24-14-17-10-6-7-11-19(17)22)25-15-18-12-13-26-20(18)16-8-4-3-5-9-16;/h3-11,18,20H,2,12-15H2,1H3,(H2,23,24,25);1H
InChIKeyKREHSTIJNHJYLB-UHFFFAOYSA-N
MW499.82 g/mol
LogP4.79
Rot. Bonds6

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111620885) has the molecular formula C21H27ClIN3O and a molecular weight of 499.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111620885
Molecular FormulaC21H27ClIN3O
Molecular Weight499.82 g/mol
Exact Mass499.09
IUPAC Name2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCC1CCOC1c1ccccc1.I
InChIInChI=1S/C21H26ClN3O.HI/c1-2-23-21(24-14-17-10-6-7-11-19(17)22)25-15-18-12-13-26-20(18)16-8-4-3-5-9-16;/h3-11,18,20H,2,12-15H2,1H3,(H2,23,24,25);1H
InChIKeyKREHSTIJNHJYLB-UHFFFAOYSA-N
XLogP4.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 84585498
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620947
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620966
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620856
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770914
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110938907
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111878298
1-ethyl-3-(oxolan-2-ylmethyl)-2-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 86770911

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide (CID 111620885) is 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCC1CCOC1c1ccccc1.I.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KREHSTIJNHJYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O.HI/c1-2-23-21(24-14-17-10-6-7-11-19(17)22)25-15-18-12-13-26-20(18)16-8-4-3-5-9-16;/h3-11,18,20H,2,12-15H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide?
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 499.82 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111620885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).