1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine

C11H23N3O2 — CID 110032972

IUPAC1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
SMILESCCNC(=NCCC1(C)OCCO1)NCC
InChIInChI=1S/C11H23N3O2/c1-4-12-10(13-5-2)14-7-6-11(3)15-8-9-16-11/h4-9H2,1-3H3,(H2,12,13,14)
InChIKeyCMKZSSBOIOIXKV-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.71
Rot. Bonds5

About 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine

1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine (PubChem CID 110032972) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
PubChem CID110032972
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Name1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine
SMILESCCNC(=NCCC1(C)OCCO1)NCC
InChIInChI=1S/C11H23N3O2/c1-4-12-10(13-5-2)14-7-6-11(3)15-8-9-16-11/h4-9H2,1-3H3,(H2,12,13,14)
InChIKeyCMKZSSBOIOIXKV-UHFFFAOYSA-N
XLogP0.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine (CID 110032972) is 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine is CCNC(=NCCC1(C)OCCO1)NCC.
What is the InChIKey of 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
The InChIKey is CMKZSSBOIOIXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-4-12-10(13-5-2)14-7-6-11(3)15-8-9-16-11/h4-9H2,1-3H3,(H2,12,13,14).
What are the key properties of 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine?
1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine has a molecular weight of 229.32 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 110032972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).