1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide

C20H28ClIN4O — CID 111036325

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)Cc1ccccc1C/N=C(\N)Nc1ccc(OC)c(Cl)c1.I
InChIInChI=1S/C20H27ClN4O.HI/c1-4-25(5-2)14-16-9-7-6-8-15(16)13-23-20(22)24-17-10-11-19(26-3)18(21)12-17;/h6-12H,4-5,13-14H2,1-3H3,(H3,22,23,24);1H
InChIKeySONBYPJTNZEPDP-UHFFFAOYSA-N
MW502.83 g/mol
LogP4.74
Rot. Bonds8

About 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111036325) has the molecular formula C20H28ClIN4O and a molecular weight of 502.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111036325
Molecular FormulaC20H28ClIN4O
Molecular Weight502.83 g/mol
Exact Mass502.10
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)Cc1ccccc1C/N=C(\N)Nc1ccc(OC)c(Cl)c1.I
InChIInChI=1S/C20H27ClN4O.HI/c1-4-25(5-2)14-16-9-7-6-8-15(16)13-23-20(22)24-17-10-11-19(26-3)18(21)12-17;/h6-12H,4-5,13-14H2,1-3H3,(H3,22,23,24);1H
InChIKeySONBYPJTNZEPDP-UHFFFAOYSA-N
XLogP4.74
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.83
LogP ≤ 54.74
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-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111036259
1-(3-chloro-4-methoxyphenyl)-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111810166
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111036308
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111036299
1-(3-chloro-4-methoxyphenyl)-2-ethylguanidine
CID 62379243
1-(3-chloro-4-methoxyphenyl)-2-[(1-ethyl-2-oxo-3-pyridinyl)methyl]guanidine;hydroiodide
CID 120605979
1-(3-chloro-4-methoxyphenyl)-2-[(2-ethoxy-3-pyridinyl)methyl]guanidine
CID 111050768
1-(3-chloro-4-methoxyphenyl)-2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111053032
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine;hydroiodide
CID 110912605
2-butyl-1-(3-chloro-4-methoxyphenyl)guanidine;hydroiodide
CID 111023202
1-(3-chloro-4-methoxyphenyl)-2-propylguanidine
CID 62379415

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide (CID 111036325) is 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide is CCN(CC)Cc1ccccc1C/N=C(\N)Nc1ccc(OC)c(Cl)c1.I.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SONBYPJTNZEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O.HI/c1-4-25(5-2)14-16-9-7-6-8-15(16)13-23-20(22)24-17-10-11-19(26-3)18(21)12-17;/h6-12H,4-5,13-14H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 502.83 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111036325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).