1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

C18H31N3O2 — CID 111090247

IUPAC1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccccc1OCCC(C)C
InChIInChI=1S/C18H31N3O2/c1-4-22-12-7-11-20-18(19)21-14-16-8-5-6-9-17(16)23-13-10-15(2)3/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H3,19,20,21)
InChIKeyPYMGEHSJVQANRS-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.94
Rot. Bonds11

About 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (PubChem CID 111090247) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
PubChem CID111090247
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
SMILESCCOCCCN/C(N)=N/Cc1ccccc1OCCC(C)C
InChIInChI=1S/C18H31N3O2/c1-4-22-12-7-11-20-18(19)21-14-16-8-5-6-9-17(16)23-13-10-15(2)3/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H3,19,20,21)
InChIKeyPYMGEHSJVQANRS-UHFFFAOYSA-N
XLogP2.94
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.94
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-(3-ethoxypropyl)-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111074541
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
1-(3-ethoxypropyl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077313
1-(3-ethoxypropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084097
2-[[2-(3-methylbutoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111090244
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1-cyclopropyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine;hydroiodide
CID 110927667
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-(4-methoxyphenyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111090233
1-(3-methylbutyl)-2-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111059514

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine (CID 111090247) is 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is CCOCCCN/C(N)=N/Cc1ccccc1OCCC(C)C.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
The InChIKey is PYMGEHSJVQANRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-4-22-12-7-11-20-18(19)21-14-16-8-5-6-9-17(16)23-13-10-15(2)3/h5-6,8-9,15H,4,7,10-14H2,1-3H3,(H3,19,20,21).
What are the key properties of 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.94, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111090247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).