1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine

C12H27N3O2 — CID 111126129

IUPAC1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(\NCCCCOCCOC)NC(C)C
InChIInChI=1S/C12H27N3O2/c1-11(2)15-12(13-3)14-7-5-6-8-17-10-9-16-4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyJZQDZSZMFYXPBN-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.00
Rot. Bonds9

About 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine

1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine (PubChem CID 111126129) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine
PubChem CID111126129
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine
SMILESC/N=C(\NCCCCOCCOC)NC(C)C
InChIInChI=1S/C12H27N3O2/c1-11(2)15-12(13-3)14-7-5-6-8-17-10-9-16-4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyJZQDZSZMFYXPBN-UHFFFAOYSA-N
XLogP1.00
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.00
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-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204562
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971648
1-[3-(2-methoxyethoxy)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110942314
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-(3-ethoxypropyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125195
1-cyclohexyl-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 110958357
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-(3-cyclopentylpropyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111947232
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine?
The IUPAC name of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine (CID 111126129) is 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine?
The canonical SMILES for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine is C/N=C(\NCCCCOCCOC)NC(C)C.
What is the InChIKey of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine?
The InChIKey is JZQDZSZMFYXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-11(2)15-12(13-3)14-7-5-6-8-17-10-9-16-4/h11H,5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine?
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine has a molecular weight of 245.37 g/mol, XLogP of 1.00, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111126129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).