1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

C18H31N3O2 — CID 111237987

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NC(C)COC
InChIInChI=1S/C18H31N3O2/c1-5-11-23-14-17-10-8-7-9-16(17)12-20-18(19-6-2)21-15(3)13-22-4/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyZEZJFGRYBYPGGJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.70
Rot. Bonds10

About 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 111237987) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID111237987
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NC(C)COC
InChIInChI=1S/C18H31N3O2/c1-5-11-23-14-17-10-8-7-9-16(17)12-20-18(19-6-2)21-15(3)13-22-4/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyZEZJFGRYBYPGGJ-UHFFFAOYSA-N
XLogP2.70
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110945880
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111237663
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110945879
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110999885
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111070759
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235808
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234893
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234892

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 111237987) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1C/N=C(\NCC)NC(C)COC.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is ZEZJFGRYBYPGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-5-11-23-14-17-10-8-7-9-16(17)12-20-18(19-6-2)21-15(3)13-22-4/h7-10,15H,5-6,11-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111237987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).