2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide

C19H25ClIN3O3 — CID 111801115

IUPAC2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(O)c2ccccc2Cl)c1.I
InChIInChI=1S/C19H24ClN3O3.HI/c1-3-25-13-9-10-18(26-4-2)16(11-13)23-19(21)22-12-17(24)14-7-5-6-8-15(14)20;/h5-11,17,24H,3-4,12H2,1-2H3,(H3,21,22,23);1H
InChIKeyRZKFEYOJJZALBC-UHFFFAOYSA-N
MW505.78 g/mol
LogP4.22
Rot. Bonds8

About 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide

2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide (PubChem CID 111801115) has the molecular formula C19H25ClIN3O3 and a molecular weight of 505.78 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
PubChem CID111801115
Molecular FormulaC19H25ClIN3O3
Molecular Weight505.78 g/mol
Exact Mass505.06
IUPAC Name2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CC(O)c2ccccc2Cl)c1.I
InChIInChI=1S/C19H24ClN3O3.HI/c1-3-25-13-9-10-18(26-4-2)16(11-13)23-19(21)22-12-17(24)14-7-5-6-8-15(14)20;/h5-11,17,24H,3-4,12H2,1-2H3,(H3,21,22,23);1H
InChIKeyRZKFEYOJJZALBC-UHFFFAOYSA-N
XLogP4.22
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.78
LogP ≤ 54.22
H-Bond Donors ≤ 53
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-ethylbutyl)guanidine;hydroiodide
CID 111800679
1-(2,5-diethoxyphenyl)-2-[2-(dimethylamino)-3-phenylpropyl]guanidine;hydroiodide
CID 111029287
1-(2,5-diethoxyphenyl)-2-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111816925
1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081904
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-phenylguanidine
CID 111456543
2-(cyclopropylmethyl)-1-(2,5-diethoxyphenyl)guanidine;hydroiodide
CID 111040816
1-(2,5-diethoxyphenyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]guanidine
CID 111056307
1-(2,5-diethoxyphenyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111025242
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
2-[[amino-(2,5-diethoxyanilino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111819701
1-(2,5-diethoxyphenyl)-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111072870

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide (CID 111801115) is 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide is CCOc1ccc(OCC)c(N/C(N)=N/CC(O)c2ccccc2Cl)c1.I.
What is the InChIKey of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
The InChIKey is RZKFEYOJJZALBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3.HI/c1-3-25-13-9-10-18(26-4-2)16(11-13)23-19(21)22-12-17(24)14-7-5-6-8-15(14)20;/h5-11,17,24H,3-4,12H2,1-2H3,(H3,21,22,23);1H.
What are the key properties of 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide?
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide has a molecular weight of 505.78 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-(2,5-diethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111801115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).