2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

C22H27ClIN5O2 — CID 111911383

IUPAC2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccc(Cl)cc2)n2cccn2)cc1OC.I
InChIInChI=1S/C22H26ClN5O2.HI/c1-29-20-9-4-16(14-21(20)30-2)10-12-25-22(24)26-15-19(28-13-3-11-27-28)17-5-7-18(23)8-6-17;/h3-9,11,13-14,19H,10,12,15H2,1-2H3,(H3,24,25,26);1H
InChIKeyDAOMXPXXKGQVBE-UHFFFAOYSA-N
MW555.85 g/mol
LogP3.91
Rot. Bonds9

About 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111911383) has the molecular formula C22H27ClIN5O2 and a molecular weight of 555.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID111911383
Molecular FormulaC22H27ClIN5O2
Molecular Weight555.85 g/mol
Exact Mass555.09
IUPAC Name2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CC(c2ccc(Cl)cc2)n2cccn2)cc1OC.I
InChIInChI=1S/C22H26ClN5O2.HI/c1-29-20-9-4-16(14-21(20)30-2)10-12-25-22(24)26-15-19(28-13-3-11-27-28)17-5-7-18(23)8-6-17;/h3-9,11,13-14,19H,10,12,15H2,1-2H3,(H3,24,25,26);1H
InChIKeyDAOMXPXXKGQVBE-UHFFFAOYSA-N
XLogP3.91
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.85
LogP ≤ 53.91
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-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111022763
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029765
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111038122
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111815995
1-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 146129047
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
2-[2-(3-chlorophenoxy)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111821605
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110926379
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111099797
2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111911388
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111054735

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide (CID 111911383) is 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CC(c2ccc(Cl)cc2)n2cccn2)cc1OC.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is DAOMXPXXKGQVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O2.HI/c1-29-20-9-4-16(14-21(20)30-2)10-12-25-22(24)26-15-19(28-13-3-11-27-28)17-5-7-18(23)8-6-17;/h3-9,11,13-14,19H,10,12,15H2,1-2H3,(H3,24,25,26);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 555.85 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111911383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).