1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

C19H25ClIN3O2 — CID 111319669

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC(C)c1cccc(Cl)c1.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-4-21-19(23-13(2)14-7-5-9-16(20)11-14)22-12-15-8-6-10-17(25-3)18(15)24;/h5-11,13,24H,4,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyZKHCNPRYYXWBBZ-UHFFFAOYSA-N
MW489.79 g/mol
LogP4.49
Rot. Bonds6

About 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111319669) has the molecular formula C19H25ClIN3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111319669
Molecular FormulaC19H25ClIN3O2
Molecular Weight489.79 g/mol
Exact Mass489.07
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1O)NC(C)c1cccc(Cl)c1.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-4-21-19(23-13(2)14-7-5-9-16(20)11-14)22-12-15-8-6-10-17(25-3)18(15)24;/h5-11,13,24H,4,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyZKHCNPRYYXWBBZ-UHFFFAOYSA-N
XLogP4.49
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125160
1-[1-(1-benzofuran-2-yl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111378253
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343504
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111988196
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(5-methylhexyl)guanidine;hydroiodide
CID 111986218
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111324158
1-tert-butyl-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 110966714
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948405
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine
CID 111988197
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-propylguanidine
CID 111228199
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111011168
1-butan-2-yl-2-[(4-chloro-2-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111545260

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111319669) is 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1O)NC(C)c1cccc(Cl)c1.I.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZKHCNPRYYXWBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.HI/c1-4-21-19(23-13(2)14-7-5-9-16(20)11-14)22-12-15-8-6-10-17(25-3)18(15)24;/h5-11,13,24H,4,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 489.79 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111319669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).