3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine

C16H33N3O2 — CID 109495941

IUPAC3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC(O)COCC(C)C)NCC
InChIInChI=1S/C16H33N3O2/c1-6-8-9-10-19(5)16(17-7-2)18-11-15(20)13-21-12-14(3)4/h6,14-15,20H,1,7-13H2,2-5H3,(H,17,18)
InChIKeyUWQOUSDJTKQLQO-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.88
Rot. Bonds11

About 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine

3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine (PubChem CID 109495941) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine
PubChem CID109495941
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CC(O)COCC(C)C)NCC
InChIInChI=1S/C16H33N3O2/c1-6-8-9-10-19(5)16(17-7-2)18-11-15(20)13-21-12-14(3)4/h6,14-15,20H,1,7-13H2,2-5H3,(H,17,18)
InChIKeyUWQOUSDJTKQLQO-UHFFFAOYSA-N
XLogP1.88
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine (CID 109495941) is 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CC(O)COCC(C)C)NCC.
What is the InChIKey of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine?
The InChIKey is UWQOUSDJTKQLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-6-8-9-10-19(5)16(17-7-2)18-11-15(20)13-21-12-14(3)4/h6,14-15,20H,1,7-13H2,2-5H3,(H,17,18).
What are the key properties of 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine?
3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine has a molecular weight of 299.46 g/mol, XLogP of 1.88, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-hydroxy-3-(2-methylpropoxy)propyl]-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109495941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).