1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine

C12H27N3O — CID 110925969

IUPAC1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCNC(=NCCOCCC(C)C)NCC
InChIInChI=1S/C12H27N3O/c1-5-13-12(14-6-2)15-8-10-16-9-7-11(3)4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyWFBKRVGCGDHIBP-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.62
Rot. Bonds8

About 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine

1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine (PubChem CID 110925969) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
PubChem CID110925969
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
SMILESCCNC(=NCCOCCC(C)C)NCC
InChIInChI=1S/C12H27N3O/c1-5-13-12(14-6-2)15-8-10-16-9-7-11(3)4/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyWFBKRVGCGDHIBP-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.62
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

N-[2-[[N-ethyl-N'-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111970991
1-cyclopentyl-3-ethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110992677
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
2-(2-ethoxyethyl)-1-ethyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204107
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-(2-piperidin-1-ylethyl)guanidine
CID 111415597
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971717
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349511
1-ethyl-2-[2-(3-methylbutoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192090

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine (CID 110925969) is 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine is CCNC(=NCCOCCC(C)C)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine?
The InChIKey is WFBKRVGCGDHIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-13-12(14-6-2)15-8-10-16-9-7-11(3)4/h11H,5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine?
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine has a molecular weight of 229.37 g/mol, XLogP of 1.62, 8 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-(3-methylbutoxy)ethyl]guanidine is sourced from PubChem (CID 110925969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).