1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

C16H27N3O2 — CID 111236865

IUPAC1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESCCOCc1ccccc1CN/C(=N/C)NC(C)COC
InChIInChI=1S/C16H27N3O2/c1-5-21-12-15-9-7-6-8-14(15)10-18-16(17-3)19-13(2)11-20-4/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyGYIUMSRUGUVNSA-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.92
Rot. Bonds8

About 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine

1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (PubChem CID 111236865) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
PubChem CID111236865
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
SMILESCCOCc1ccccc1CN/C(=N/C)NC(C)COC
InChIInChI=1S/C16H27N3O2/c1-5-21-12-15-9-7-6-8-14(15)10-18-16(17-3)19-13(2)11-20-4/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19)
InChIKeyGYIUMSRUGUVNSA-UHFFFAOYSA-N
XLogP1.92
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.92
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

1-[5-(diethylamino)pentan-2-yl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110997907
1-[(2-methoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235112
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111773935
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126308
1-(1-methoxypropan-2-yl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111235310
2-[[2-(ethoxymethyl)phenyl]methylamino]-N-(1-methoxypropan-2-yl)acetamide
CID 60976872
1-[(2-chlorophenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111175620
2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110949964
1-butyl-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111152177
1-[[3-(methoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234878
1-[3-[di(propan-2-yl)amino]propyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111691509
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237202

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The IUPAC name of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine (CID 111236865) is 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is CCOCc1ccccc1CN/C(=N/C)NC(C)COC.
What is the InChIKey of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
The InChIKey is GYIUMSRUGUVNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-5-21-12-15-9-7-6-8-14(15)10-18-16(17-3)19-13(2)11-20-4/h6-9,13H,5,10-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine?
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine has a molecular weight of 293.41 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine is sourced from PubChem (CID 111236865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).