1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C19H25ClIN3O2 — CID 111785828

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCCc1ccc(OC)cc1O.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-21-19(22-10-8-14-4-3-5-16(20)12-14)23-11-9-15-6-7-17(25-2)13-18(15)24;/h3-7,12-13,24H,8-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyAPGAKPXNYSODGP-UHFFFAOYSA-N
MW489.79 g/mol
LogP3.62
Rot. Bonds7

About 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111785828) has the molecular formula C19H25ClIN3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111785828
Molecular FormulaC19H25ClIN3O2
Molecular Weight489.79 g/mol
Exact Mass489.07
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(Cl)c1)NCCc1ccc(OC)cc1O.I
InChIInChI=1S/C19H24ClN3O2.HI/c1-21-19(22-10-8-14-4-3-5-16(20)12-14)23-11-9-15-6-7-17(25-2)13-18(15)24;/h3-7,12-13,24H,8-11H2,1-2H3,(H2,21,22,23);1H
InChIKeyAPGAKPXNYSODGP-UHFFFAOYSA-N
XLogP3.62
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.79
LogP ≤ 53.62
H-Bond Donors ≤ 53
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-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111780582
1-[(3-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111176980
1-[(4-chlorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111132156
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357889
1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111229007
1-[2-(3-chlorophenyl)ethyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111358229
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111358255
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111357631
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786830
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(4-methoxyphenoxy)ethyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111410613

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111785828) is 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(Cl)c1)NCCc1ccc(OC)cc1O.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is APGAKPXNYSODGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2.HI/c1-21-19(22-10-8-14-4-3-5-16(20)12-14)23-11-9-15-6-7-17(25-2)13-18(15)24;/h3-7,12-13,24H,8-11H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 489.79 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111785828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).