2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine

C12H27N3O2 — CID 62362350

IUPAC2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine
SMILESCOCCCN(CCOC)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H27N3O2/c1-12(2,3)14-11(13)15(8-10-17-5)7-6-9-16-4/h6-10H2,1-5H3,(H2,13,14)
InChIKeyUYYSECBGOLMCQB-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.08
Rot. Bonds7

About 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine

2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine (PubChem CID 62362350) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine
PubChem CID62362350
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine
SMILESCOCCCN(CCOC)/C(N)=N/C(C)(C)C
InChIInChI=1S/C12H27N3O2/c1-12(2,3)14-11(13)15(8-10-17-5)7-6-9-16-4/h6-10H2,1-5H3,(H2,13,14)
InChIKeyUYYSECBGOLMCQB-UHFFFAOYSA-N
XLogP1.08
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine?
The IUPAC name of 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine (CID 62362350) is 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine is COCCCN(CCOC)/C(N)=N/C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine?
The InChIKey is UYYSECBGOLMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-12(2,3)14-11(13)15(8-10-17-5)7-6-9-16-4/h6-10H2,1-5H3,(H2,13,14).
What are the key properties of 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine?
2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine has a molecular weight of 245.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-methoxyethyl)-1-(3-methoxypropyl)guanidine is sourced from PubChem (CID 62362350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).