1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine

C18H31N3O — CID 111360555

IUPAC1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCCOCC(C)C
InChIInChI=1S/C18H31N3O/c1-5-19-18(20-11-8-12-22-14-15(2)3)21-13-17-10-7-6-9-16(17)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyHZPYTUCIGGPSLS-UHFFFAOYSA-N
MW305.47 g/mol
LogP3.11
Rot. Bonds9

About 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine

1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111360555) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111360555
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1C)NCCCOCC(C)C
InChIInChI=1S/C18H31N3O/c1-5-19-18(20-11-8-12-22-14-15(2)3)21-13-17-10-7-6-9-16(17)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H2,19,20,21)
InChIKeyHZPYTUCIGGPSLS-UHFFFAOYSA-N
XLogP3.11
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.11
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-ethyl-2-[(2-methylphenyl)methyl]-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111360727
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111360023
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400925
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
1-ethyl-3-(5-methoxypentyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360950
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110938719
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-(2-methylpropoxy)propyl]guanidine
CID 109417712
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111362727
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402170
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110926575

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111360555) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is CCN/C(=N\Cc1ccccc1C)NCCCOCC(C)C.
What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is HZPYTUCIGGPSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-5-19-18(20-11-8-12-22-14-15(2)3)21-13-17-10-7-6-9-16(17)4/h6-7,9-10,15H,5,8,11-14H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine?
1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 305.47 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111360555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).