2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C24H36IN5O2 — CID 111053496

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(Cc2ccccc2CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-4-28-11-13-29(14-12-28)18-21-8-6-5-7-20(21)17-27-24(25)26-16-19-9-10-22(30-2)23(15-19)31-3;/h5-10,15H,4,11-14,16-18H2,1-3H3,(H3,25,26,27);1H
InChIKeyMUQBGZDMIXPXGA-UHFFFAOYSA-N
MW553.49 g/mol
LogP3.06
Rot. Bonds9

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111053496) has the molecular formula C24H36IN5O2 and a molecular weight of 553.49 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111053496
Molecular FormulaC24H36IN5O2
Molecular Weight553.49 g/mol
Exact Mass553.19
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCN(Cc2ccccc2CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1.I
InChIInChI=1S/C24H35N5O2.HI/c1-4-28-11-13-29(14-12-28)18-21-8-6-5-7-20(21)17-27-24(25)26-16-19-9-10-22(30-2)23(15-19)31-3;/h5-10,15H,4,11-14,16-18H2,1-3H3,(H3,25,26,27);1H
InChIKeyMUQBGZDMIXPXGA-UHFFFAOYSA-N
XLogP3.06
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.49
LogP ≤ 53.06
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

1-[(3,4-dimethoxyphenyl)methyl]-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111053340
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110915955
1-[(2-cyclopentyloxyphenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111049398
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111087122
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050577
2-[(3,4-dimethoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034792
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111071061
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111082257
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111751943

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111053496) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN1CCN(Cc2ccccc2CN/C(N)=N/Cc2ccc(OC)c(OC)c2)CC1.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MUQBGZDMIXPXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2.HI/c1-4-28-11-13-29(14-12-28)18-21-8-6-5-7-20(21)17-27-24(25)26-16-19-9-10-22(30-2)23(15-19)31-3;/h5-10,15H,4,11-14,16-18H2,1-3H3,(H3,25,26,27);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111053496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).