2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine

C19H25N3O2 — CID 111067522

IUPAC2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
SMILESCOc1ccc(C(O)CN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C19H25N3O2/c1-22(2)19(20-13-15-7-5-4-6-8-15)21-14-18(23)16-9-11-17(24-3)12-10-16/h4-12,18,23H,13-14H2,1-3H3,(H,20,21)
InChIKeyDVKOYFVGEVEHLO-UHFFFAOYSA-N
MW327.43 g/mol
LogP2.44
Rot. Bonds6

About 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine

2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine (PubChem CID 111067522) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
PubChem CID111067522
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine
SMILESCOc1ccc(C(O)CN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C19H25N3O2/c1-22(2)19(20-13-15-7-5-4-6-8-15)21-14-18(23)16-9-11-17(24-3)12-10-16/h4-12,18,23H,13-14H2,1-3H3,(H,20,21)
InChIKeyDVKOYFVGEVEHLO-UHFFFAOYSA-N
XLogP2.44
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
CID 111099456
2-benzyl-3-[2-(2-methoxyphenoxy)propyl]-1,1-dimethylguanidine;hydroiodide
CID 111683581
2-[benzyl(methyl)amino]-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
CID 110908744
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-[2-(2-hydroxyethyl)pentyl]-1,1-dimethylguanidine
CID 111712711
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
CID 111029394
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
2-benzyl-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109495233
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanol
CID 60766376

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine (CID 111067522) is 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine is COc1ccc(C(O)CN/C(=N/Cc2ccccc2)N(C)C)cc1.
What is the InChIKey of 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine?
The InChIKey is DVKOYFVGEVEHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-22(2)19(20-13-15-7-5-4-6-8-15)21-14-18(23)16-9-11-17(24-3)12-10-16/h4-12,18,23H,13-14H2,1-3H3,(H,20,21).
What are the key properties of 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine?
2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine has a molecular weight of 327.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111067522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).