3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine

C20H27N3O3 — CID 111066693

IUPAC3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
SMILESCOc1cc(C/N=C(/NCc2ccccc2)N(C)C)ccc1OCCO
InChIInChI=1S/C20H27N3O3/c1-23(2)20(21-14-16-7-5-4-6-8-16)22-15-17-9-10-18(26-12-11-24)19(13-17)25-3/h4-10,13,24H,11-12,14-15H2,1-3H3,(H,21,22)
InChIKeyMUEGXZSIYQTCCB-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.27
Rot. Bonds8

About 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine

3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine (PubChem CID 111066693) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
PubChem CID111066693
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine
SMILESCOc1cc(C/N=C(/NCc2ccccc2)N(C)C)ccc1OCCO
InChIInChI=1S/C20H27N3O3/c1-23(2)20(21-14-16-7-5-4-6-8-16)22-15-17-9-10-18(26-12-11-24)19(13-17)25-3/h4-10,13,24H,11-12,14-15H2,1-3H3,(H,21,22)
InChIKeyMUEGXZSIYQTCCB-UHFFFAOYSA-N
XLogP2.27
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
methyl 5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111063870
N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094577
3-benzyl-2-[(2-methoxy-4-pyridinyl)methyl]-1,1-dimethylguanidine
CID 111041651
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286615
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243541
2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
CID 111085135
3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methyl-1-[2-(2-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111419554
1-ethyl-3-[(4-fluorophenyl)methyl]-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine
CID 111231089
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-[(4-ethoxyphenyl)methyl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1-methylguanidine
CID 111274673
1-benzyl-3-[(3-methoxy-4-propoxyphenyl)methyl]-2-methylguanidine
CID 110952136

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine?
The IUPAC name of 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine (CID 111066693) is 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine is COc1cc(C/N=C(/NCc2ccccc2)N(C)C)ccc1OCCO.
What is the InChIKey of 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine?
The InChIKey is MUEGXZSIYQTCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-23(2)20(21-14-16-7-5-4-6-8-16)22-15-17-9-10-18(26-12-11-24)19(13-17)25-3/h4-10,13,24H,11-12,14-15H2,1-3H3,(H,21,22).
What are the key properties of 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine?
3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine has a molecular weight of 357.45 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111066693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).