2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

C23H33ClIN5O — CID 110926864

IUPAC2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCCN2CCN(c3ccccc3Cl)CC2)cc1.I
InChIInChI=1S/C23H32ClN5O.HI/c1-30-20-9-7-19(8-10-20)11-13-27-23(25)26-12-4-14-28-15-17-29(18-16-28)22-6-3-2-5-21(22)24;/h2-3,5-10H,4,11-18H2,1H3,(H3,25,26,27);1H
InChIKeyJGJVEFHVPAHQHZ-UHFFFAOYSA-N
MW557.91 g/mol
LogP3.63
Rot. Bonds9

About 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide

2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 110926864) has the molecular formula C23H33ClIN5O and a molecular weight of 557.91 g/mol. Its IUPAC name is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
PubChem CID110926864
Molecular FormulaC23H33ClIN5O
Molecular Weight557.91 g/mol
Exact Mass557.14
IUPAC Name2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCCN2CCN(c3ccccc3Cl)CC2)cc1.I
InChIInChI=1S/C23H32ClN5O.HI/c1-30-20-9-7-19(8-10-20)11-13-27-23(25)26-12-4-14-28-15-17-29(18-16-28)22-6-3-2-5-21(22)24;/h2-3,5-10H,4,11-18H2,1H3,(H3,25,26,27);1H
InChIKeyJGJVEFHVPAHQHZ-UHFFFAOYSA-N
XLogP3.63
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110927209
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-propylguanidine
CID 111082413
1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
1-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034753
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-(2-methoxyphenyl)guanidine
CID 111082407
1-(2-phenylethyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111059039
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-(2-phenylethyl)guanidine
CID 111059119
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760
1-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-2-(cyclobutylmethyl)guanidine;hydroiodide
CID 111082428
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111809637
2-(3-ethoxypropyl)-1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035096

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 110926864) is 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is COc1ccc(CCN/C(N)=N/CCCN2CCN(c3ccccc3Cl)CC2)cc1.I.
What is the InChIKey of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is JGJVEFHVPAHQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN5O.HI/c1-30-20-9-7-19(8-10-20)11-13-27-23(25)26-12-4-14-28-15-17-29(18-16-28)22-6-3-2-5-21(22)24;/h2-3,5-10H,4,11-18H2,1H3,(H3,25,26,27);1H.
What are the key properties of 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide?
2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 557.91 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chlorophenyl)piperazin-1-yl]propyl]-1-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110926864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).