2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine

C12H27N3O2 — CID 111542686

IUPAC2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine
SMILESCCOC(CC/N=C(\N)NCCOC)C(C)C
InChIInChI=1S/C12H27N3O2/c1-5-17-11(10(2)3)6-7-14-12(13)15-8-9-16-4/h10-11H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyZHJUDOSIINQFGC-UHFFFAOYSA-N
MW245.37 g/mol
LogP0.99
Rot. Bonds9

About 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine

2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine (PubChem CID 111542686) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine
PubChem CID111542686
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine
SMILESCCOC(CC/N=C(\N)NCCOC)C(C)C
InChIInChI=1S/C12H27N3O2/c1-5-17-11(10(2)3)6-7-14-12(13)15-8-9-16-4/h10-11H,5-9H2,1-4H3,(H3,13,14,15)
InChIKeyZHJUDOSIINQFGC-UHFFFAOYSA-N
XLogP0.99
TPSA68.87 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 ≤ 50.99
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

2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111542698
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111823074
1-cyclopropyl-2-(3-ethoxy-4-methylpentyl)guanidine;hydroiodide
CID 111542699
1-(2-methoxyethyl)-2-(7-methyloctyl)guanidine;hydroiodide
CID 110925122
propan-2-yl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 73080289
2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111717382
2-(cyclobutylmethyl)-1-(3-ethoxy-4-methylpentyl)guanidine
CID 111823123
butyl 2-amino-4-[[amino-(2-methoxyethylamino)methylidene]amino]butanoate
CID 72796651
2-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)guanidine
CID 110918294
2-(5-methoxypentyl)-1-(3-methylbutyl)guanidine
CID 111087551
2-(3-ethoxy-4-methylpentyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111823080
methyl 3-[[N'-(3-ethoxy-4-methylpentyl)-N-ethylcarbamimidoyl]amino]propanoate
CID 111718420

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine (CID 111542686) is 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine is CCOC(CC/N=C(\N)NCCOC)C(C)C.
What is the InChIKey of 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine?
The InChIKey is ZHJUDOSIINQFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-5-17-11(10(2)3)6-7-14-12(13)15-8-9-16-4/h10-11H,5-9H2,1-4H3,(H3,13,14,15).
What are the key properties of 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine?
2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine has a molecular weight of 245.37 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-methylpentyl)-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 111542686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).