2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine

C17H21N3O3 — CID 110913378

IUPAC2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine
SMILESCOc1ccc(OC)c(C(O)C/N=C(\N)Nc2ccccc2)c1
InChIInChI=1S/C17H21N3O3/c1-22-13-8-9-16(23-2)14(10-13)15(21)11-19-17(18)20-12-6-4-3-5-7-12/h3-10,15,21H,11H2,1-2H3,(H3,18,19,20)
InChIKeyBJNSSTWSPFLMTQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.16
Rot. Bonds6

About 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine (PubChem CID 110913378) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine
PubChem CID110913378
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine
SMILESCOc1ccc(OC)c(C(O)C/N=C(\N)Nc2ccccc2)c1
InChIInChI=1S/C17H21N3O3/c1-22-13-8-9-16(23-2)14(10-13)15(21)11-19-17(18)20-12-6-4-3-5-7-12/h3-10,15,21H,11H2,1-2H3,(H3,18,19,20)
InChIKeyBJNSSTWSPFLMTQ-UHFFFAOYSA-N
XLogP2.16
TPSA89.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.16
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'}

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Related Compounds

2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111058399
1-tert-butyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058383
1-cyclohexyl-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]guanidine
CID 111058374
2-[2-(2,5-dimethoxyphenyl)ethyl]-1-phenylguanidine
CID 110917300
2-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-phenylguanidine
CID 111456543
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-dimethoxyphenyl)-2-(2-phenoxypropyl)guanidine
CID 111801526
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine
CID 111028912
1-(2,5-dimethoxyphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058072
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111988238
1-(4-methoxyphenyl)-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111028961

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine (CID 110913378) is 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine is COc1ccc(OC)c(C(O)C/N=C(\N)Nc2ccccc2)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine?
The InChIKey is BJNSSTWSPFLMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-22-13-8-9-16(23-2)14(10-13)15(21)11-19-17(18)20-12-6-4-3-5-7-12/h3-10,15,21H,11H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine?
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine has a molecular weight of 315.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-phenylguanidine is sourced from PubChem (CID 110913378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).