1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide

C22H33IN4O2 — CID 111029287

IUPAC1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(Cc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C22H32N4O2.HI/c1-5-27-19-12-13-21(28-6-2)20(15-19)25-22(23)24-16-18(26(3)4)14-17-10-8-7-9-11-17;/h7-13,15,18H,5-6,14,16H2,1-4H3,(H3,23,24,25);1H
InChIKeyBJNNNDRNZGGLOP-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.00
Rot. Bonds10

About 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide

1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide (PubChem CID 111029287) has the molecular formula C22H33IN4O2 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
PubChem CID111029287
Molecular FormulaC22H33IN4O2
Molecular Weight512.44 g/mol
Exact Mass512.16
IUPAC Name1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(Cc2ccccc2)N(C)C)c1.I
InChIInChI=1S/C22H32N4O2.HI/c1-5-27-19-12-13-21(28-6-2)20(15-19)25-22(23)24-16-18(26(3)4)14-17-10-8-7-9-11-17;/h7-13,15,18H,5-6,14,16H2,1-4H3,(H3,23,24,25);1H
InChIKeyBJNNNDRNZGGLOP-UHFFFAOYSA-N
XLogP4.00
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081904
1-(2,5-diethoxyphenyl)-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111800679
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111801115
1-(2,5-diethoxyphenyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064494
1-(2,5-diethoxyphenyl)-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111054067
1-(2,5-diethoxyphenyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816925
2-[2-(dimethylamino)-3-phenylpropyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111029235
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-2-methylpropyl]guanidine
CID 111028756
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
1-(2,5-diethoxyphenyl)-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111045391
1-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide (CID 111029287) is 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CC(Cc2ccccc2)N(C)C)c1.I.
What is the InChIKey of 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide?
The InChIKey is BJNNNDRNZGGLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.HI/c1-5-27-19-12-13-21(28-6-2)20(15-19)25-22(23)24-16-18(26(3)4)14-17-10-8-7-9-11-17;/h7-13,15,18H,5-6,14,16H2,1-4H3,(H3,23,24,25);1H.
What are the key properties of 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide?
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide has a molecular weight of 512.44 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111029287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).