2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine

C15H31N3O — CID 109497240

IUPAC2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCOCCCC)NCC
InChIInChI=1S/C15H31N3O/c1-5-8-10-12-18(4)15(16-7-3)17-11-14-19-13-9-6-2/h5H,1,6-14H2,2-4H3,(H,16,17)
InChIKeyNZEAMYLBZPTUFC-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.67
Rot. Bonds11

About 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine

2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine (PubChem CID 109497240) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
PubChem CID109497240
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\CCOCCCC)NCC
InChIInChI=1S/C15H31N3O/c1-5-8-10-12-18(4)15(16-7-3)17-11-14-19-13-9-6-2/h5H,1,6-14H2,2-4H3,(H,16,17)
InChIKeyNZEAMYLBZPTUFC-UHFFFAOYSA-N
XLogP2.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The IUPAC name of 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine (CID 109497240) is 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine.
What is the SMILES notation for 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The canonical SMILES for 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\CCOCCCC)NCC.
What is the InChIKey of 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
The InChIKey is NZEAMYLBZPTUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-5-8-10-12-18(4)15(16-7-3)17-11-14-19-13-9-6-2/h5H,1,6-14H2,2-4H3,(H,16,17).
What are the key properties of 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine?
2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine has a molecular weight of 269.43 g/mol, XLogP of 2.67, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109497240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).