3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine

C14H27N3O — CID 109384132

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C14H27N3O/c1-4-6-7-9-16-14(15-5-2)17(3)11-13-8-10-18-12-13/h4,6,13H,5,7-12H2,1-3H3,(H,15,16)/b6-4+
InChIKeyWEKYMUXZHDHFPU-GQCTYLIASA-N
MW253.39 g/mol
LogP1.89
Rot. Bonds6

About 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine (PubChem CID 109384132) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine
PubChem CID109384132
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine
SMILESC/C=C/CC/N=C(\NCC)N(C)CC1CCOC1
InChIInChI=1S/C14H27N3O/c1-4-6-7-9-16-14(15-5-2)17(3)11-13-8-10-18-12-13/h4,6,13H,5,7-12H2,1-3H3,(H,15,16)/b6-4+
InChIKeyWEKYMUXZHDHFPU-GQCTYLIASA-N
XLogP1.89
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.89
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 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine (CID 109384132) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine is C/C=C/CC/N=C(\NCC)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine?
The InChIKey is WEKYMUXZHDHFPU-GQCTYLIASA-N. The full InChI is InChI=1S/C14H27N3O/c1-4-6-7-9-16-14(15-5-2)17(3)11-13-8-10-18-12-13/h4,6,13H,5,7-12H2,1-3H3,(H,15,16)/b6-4+.
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine has a molecular weight of 253.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(E)-pent-3-enyl]guanidine is sourced from PubChem (CID 109384132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).