1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine

C16H27N3O — CID 110926575

IUPAC1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccccc1OCC(C)C)NCC
InChIInChI=1S/C16H27N3O/c1-5-17-16(18-6-2)19-11-14-9-7-8-10-15(14)20-12-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyCEXAKNDVPIBLRN-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.80
Rot. Bonds7

About 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine

1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine (PubChem CID 110926575) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
PubChem CID110926575
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
SMILESCCNC(=NCc1ccccc1OCC(C)C)NCC
InChIInChI=1S/C16H27N3O/c1-5-17-16(18-6-2)19-11-14-9-7-8-10-15(14)20-12-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19)
InChIKeyCEXAKNDVPIBLRN-UHFFFAOYSA-N
XLogP2.80
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226184
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138453
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-propan-2-ylguanidine
CID 111125222
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317139
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110917976
1-ethyl-3-(2-methoxyethyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110940719
1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111657724
1-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643385

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine (CID 110926575) is 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine is CCNC(=NCc1ccccc1OCC(C)C)NCC.
What is the InChIKey of 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
The InChIKey is CEXAKNDVPIBLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-17-16(18-6-2)19-11-14-9-7-8-10-15(14)20-12-13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine?
1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110926575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).