1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine

C15H33N3O — CID 111246759

IUPAC1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\CCCOC(C)C)NCCCC(C)C
InChIInChI=1S/C15H33N3O/c1-6-16-15(17-10-7-9-13(2)3)18-11-8-12-19-14(4)5/h13-14H,6-12H2,1-5H3,(H2,16,17,18)
InChIKeyWVHQXOAJLLRKKI-UHFFFAOYSA-N
MW271.45 g/mol
LogP2.79
Rot. Bonds10

About 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine

1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine (PubChem CID 111246759) has the molecular formula C15H33N3O and a molecular weight of 271.45 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine
PubChem CID111246759
Molecular FormulaC15H33N3O
Molecular Weight271.45 g/mol
Exact Mass271.26
IUPAC Name1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine
SMILESCCN/C(=N\CCCOC(C)C)NCCCC(C)C
InChIInChI=1S/C15H33N3O/c1-6-16-15(17-10-7-9-13(2)3)18-11-8-12-19-14(4)5/h13-14H,6-12H2,1-5H3,(H2,16,17,18)
InChIKeyWVHQXOAJLLRKKI-UHFFFAOYSA-N
XLogP2.79
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 52.79
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

1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
1-ethyl-3-(3-methylbutan-2-yl)-2-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111001808
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-(3-propan-2-yloxypropyl)guanidine
CID 111246701
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977551
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-ethyl-2-[3-(ethylsulfonylamino)propyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943528
1-ethyl-3-(4-methylpentyl)-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408774
1-ethyl-3-(3-methylbutyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110977407

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine?
The IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine (CID 111246759) is 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine is CCN/C(=N\CCCOC(C)C)NCCCC(C)C.
What is the InChIKey of 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine?
The InChIKey is WVHQXOAJLLRKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O/c1-6-16-15(17-10-7-9-13(2)3)18-11-8-12-19-14(4)5/h13-14H,6-12H2,1-5H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine?
1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine has a molecular weight of 271.45 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylpentyl)-2-(3-propan-2-yloxypropyl)guanidine is sourced from PubChem (CID 111246759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).