1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

C17H37N3O2 — CID 111499351

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESCCCCOCCOCCN/C(=N\C)NC(C)CCC(C)C
InChIInChI=1S/C17H37N3O2/c1-6-7-11-21-13-14-22-12-10-19-17(18-5)20-16(4)9-8-15(2)3/h15-16H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyYPAWZKUAQJTWBQ-UHFFFAOYSA-N
MW315.50 g/mol
LogP2.81
Rot. Bonds13

About 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (PubChem CID 111499351) has the molecular formula C17H37N3O2 and a molecular weight of 315.50 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
PubChem CID111499351
Molecular FormulaC17H37N3O2
Molecular Weight315.50 g/mol
Exact Mass315.29
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
SMILESCCCCOCCOCCN/C(=N\C)NC(C)CCC(C)C
InChIInChI=1S/C17H37N3O2/c1-6-7-11-21-13-14-22-12-10-19-17(18-5)20-16(4)9-8-15(2)3/h15-16H,6-14H2,1-5H3,(H2,18,19,20)
InChIKeyYPAWZKUAQJTWBQ-UHFFFAOYSA-N
XLogP2.81
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.50
LogP ≤ 52.81
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-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203382
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111204562
1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
CID 110944688
1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111762486
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-butan-2-yl-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 110943648
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine (CID 111499351) is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is CCCCOCCOCCN/C(=N\C)NC(C)CCC(C)C.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
The InChIKey is YPAWZKUAQJTWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O2/c1-6-7-11-21-13-14-22-12-10-19-17(18-5)20-16(4)9-8-15(2)3/h15-16H,6-14H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine?
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine has a molecular weight of 315.50 g/mol, XLogP of 2.81, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine is sourced from PubChem (CID 111499351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).