1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C13H27N3O3 — CID 111986389

IUPAC1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCO
InChIInChI=1S/C13H27N3O3/c1-2-14-13(16-6-7-17)15-5-3-8-18-10-12-4-9-19-11-12/h12,17H,2-11H2,1H3,(H2,14,15,16)
InChIKeyADRFFQNMEWKYRO-UHFFFAOYSA-N
MW273.38 g/mol
LogP-0.02
Rot. Bonds9

About 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111986389) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111986389
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCO
InChIInChI=1S/C13H27N3O3/c1-2-14-13(16-6-7-17)15-5-3-8-18-10-12-4-9-19-11-12/h12,17H,2-11H2,1H3,(H2,14,15,16)
InChIKeyADRFFQNMEWKYRO-UHFFFAOYSA-N
XLogP-0.02
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111986389) is 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCO.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is ADRFFQNMEWKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-2-14-13(16-6-7-17)15-5-3-8-18-10-12-4-9-19-11-12/h12,17H,2-11H2,1H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 273.38 g/mol, XLogP of -0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111986389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).