1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

C16H35N3O2 — CID 111717144

IUPAC1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCCC(OCC)C(C)C
InChIInChI=1S/C16H35N3O2/c1-6-8-12-20-13-11-19-16(17-5)18-10-9-15(14(3)4)21-7-2/h14-15H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyNCEZLQOGACBMJT-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.42
Rot. Bonds12

About 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine

1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (PubChem CID 111717144) has the molecular formula C16H35N3O2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
PubChem CID111717144
Molecular FormulaC16H35N3O2
Molecular Weight301.48 g/mol
Exact Mass301.27
IUPAC Name1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
SMILESCCCCOCCN/C(=N\C)NCCC(OCC)C(C)C
InChIInChI=1S/C16H35N3O2/c1-6-8-12-20-13-11-19-16(17-5)18-10-9-15(14(3)4)21-7-2/h14-15H,6-13H2,1-5H3,(H2,17,18,19)
InChIKeyNCEZLQOGACBMJT-UHFFFAOYSA-N
XLogP2.42
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.42
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-ethoxy-4-methylpentyl)-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111718679
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-[(3R)-3-ethoxy-4-methylpentyl]-3-ethyl-2-methylguanidine
CID 97220766
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111716960
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[4-(2-phenylethoxy)butyl]guanidine
CID 111717752
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-(3-ethoxy-4-methylpentyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111718491
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111716954
1-butyl-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111151709
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111499351

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The IUPAC name of 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine (CID 111717144) is 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The canonical SMILES for 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is CCCCOCCN/C(=N\C)NCCC(OCC)C(C)C.
What is the InChIKey of 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
The InChIKey is NCEZLQOGACBMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N3O2/c1-6-8-12-20-13-11-19-16(17-5)18-10-9-15(14(3)4)21-7-2/h14-15H,6-13H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine?
1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine has a molecular weight of 301.48 g/mol, XLogP of 2.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine is sourced from PubChem (CID 111717144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).