2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

C21H29N3O — CID 110949964

IUPAC2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NC(C)c1ccccc1
InChIInChI=1S/C21H29N3O/c1-4-14-25-16-20-13-9-8-12-19(20)15-23-21(22-3)24-17(2)18-10-6-5-7-11-18/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyGKCOGIMYUCIZBL-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.04
Rot. Bonds8

About 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine

2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 110949964) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID110949964
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NC(C)c1ccccc1
InChIInChI=1S/C21H29N3O/c1-4-14-25-16-20-13-9-8-12-19(20)15-23-21(22-3)24-17(2)18-10-6-5-7-11-18/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24)
InChIKeyGKCOGIMYUCIZBL-UHFFFAOYSA-N
XLogP4.04
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949905
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
2-methyl-1-(1-phenylethyl)-3-propylguanidine
CID 110949022
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[[2-(ethoxymethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111236865
1-(3-butoxypropyl)-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111240376
2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982744
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110948236
2-methyl-1-(1-phenylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982745
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851581
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111609378
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403241

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 110949964) is 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1CN/C(=N/C)NC(C)c1ccccc1.
What is the InChIKey of 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is GKCOGIMYUCIZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O/c1-4-14-25-16-20-13-9-8-12-19(20)15-23-21(22-3)24-17(2)18-10-6-5-7-11-18/h5-13,17H,4,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine?
2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 339.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-phenylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110949964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).