1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine

C14H29N3O — CID 109497224

IUPAC1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCOCC(C)C
InChIInChI=1S/C14H29N3O/c1-6-7-8-10-17(5)14(15-4)16-9-11-18-12-13(2)3/h6,13H,1,7-12H2,2-5H3,(H,15,16)
InChIKeyHDUKJCUDASGLDI-UHFFFAOYSA-N
MW255.41 g/mol
LogP2.13
Rot. Bonds9

About 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine

1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine (PubChem CID 109497224) has the molecular formula C14H29N3O and a molecular weight of 255.41 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine
PubChem CID109497224
Molecular FormulaC14H29N3O
Molecular Weight255.41 g/mol
Exact Mass255.23
IUPAC Name1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N/C)NCCOCC(C)C
InChIInChI=1S/C14H29N3O/c1-6-7-8-10-17(5)14(15-4)16-9-11-18-12-13(2)3/h6,13H,1,7-12H2,2-5H3,(H,15,16)
InChIKeyHDUKJCUDASGLDI-UHFFFAOYSA-N
XLogP2.13
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 52.13
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 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine?
The IUPAC name of 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine (CID 109497224) is 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine.
What is the SMILES notation for 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine?
The canonical SMILES for 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N/C)NCCOCC(C)C.
What is the InChIKey of 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine?
The InChIKey is HDUKJCUDASGLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O/c1-6-7-8-10-17(5)14(15-4)16-9-11-18-12-13(2)3/h6,13H,1,7-12H2,2-5H3,(H,15,16).
What are the key properties of 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine?
1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine has a molecular weight of 255.41 g/mol, XLogP of 2.13, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-(2-methylpropoxy)ethyl]-1-pent-4-enylguanidine is sourced from PubChem (CID 109497224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).