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

C19H25N3O4 — CID 111803148

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCOc1cccc(C(O)CN/C(N)=N/Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H25N3O4/c1-24-15-6-4-5-14(10-15)16(23)12-22-19(20)21-11-13-7-8-17(25-2)18(9-13)26-3/h4-10,16,23H,11-12H2,1-3H3,(H3,20,21,22)
InChIKeyOFVOBIVFUDPCKI-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.85
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (PubChem CID 111803148) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
PubChem CID111803148
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
SMILESCOc1cccc(C(O)CN/C(N)=N/Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C19H25N3O4/c1-24-15-6-4-5-14(10-15)16(23)12-22-19(20)21-11-13-7-8-17(25-2)18(9-13)26-3/h4-10,16,23H,11-12H2,1-3H3,(H3,20,21,22)
InChIKeyOFVOBIVFUDPCKI-UHFFFAOYSA-N
XLogP1.85
TPSA98.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058164
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 109491887
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111027191
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
1-[2-(3-bromophenoxy)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111078185
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111028931
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
CID 111816912
1-(3-methoxyphenyl)-2-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]ethanol
CID 119128834
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072841
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine (CID 111803148) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is COc1cccc(C(O)CN/C(N)=N/Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
The InChIKey is OFVOBIVFUDPCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-24-15-6-4-5-14(10-15)16(23)12-22-19(20)21-11-13-7-8-17(25-2)18(9-13)26-3/h4-10,16,23H,11-12H2,1-3H3,(H3,20,21,22).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine has a molecular weight of 359.43 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111803148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).