1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine

C18H23N3O2 — CID 111803076

IUPAC1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCOc1cccc(C(O)C/N=C(\N)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H23N3O2/c1-12-7-8-15(9-13(12)2)21-18(19)20-11-17(22)14-5-4-6-16(10-14)23-3/h4-10,17,22H,11H2,1-3H3,(H3,19,20,21)
InChIKeyUXEFWPYOCNGENR-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.77
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine

1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 111803076) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID111803076
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCOc1cccc(C(O)C/N=C(\N)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C18H23N3O2/c1-12-7-8-15(9-13(12)2)21-18(19)20-11-17(22)14-5-4-6-16(10-14)23-3/h4-10,17,22H,11H2,1-3H3,(H3,19,20,21)
InChIKeyUXEFWPYOCNGENR-UHFFFAOYSA-N
XLogP2.77
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.77
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'}

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Related Compounds

2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111803089
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111803114
2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111803130
1-(3,4-dimethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816943
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
1-(3,4-dimethylphenyl)-2-[2-hydroxy-3-(3-methylphenoxy)propyl]guanidine
CID 111082467
2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111029410
1-(cyclobutylmethyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111803150
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(4-ethylphenyl)guanidine
CID 111801150
2-(3-hydroxy-2-phenylpropyl)-1-(3-methoxyphenyl)guanidine
CID 111800004
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111027998

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (CID 111803076) is 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is COc1cccc(C(O)C/N=C(\N)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is UXEFWPYOCNGENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-7-8-15(9-13(12)2)21-18(19)20-11-17(22)14-5-4-6-16(10-14)23-3/h4-10,17,22H,11H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 313.40 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111803076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).