2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine

C14H31N3O2 — CID 111716122

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CC(CC)(CC)CCO
InChIInChI=1S/C14H31N3O2/c1-4-14(5-2,8-10-18)12-17-13(15)16-9-7-11-19-6-3/h18H,4-12H2,1-3H3,(H3,15,16,17)
InChIKeyYTRAVCBJZCULGL-UHFFFAOYSA-N
MW273.42 g/mol
LogP1.51
Rot. Bonds11

About 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine

2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine (PubChem CID 111716122) has the molecular formula C14H31N3O2 and a molecular weight of 273.42 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine
PubChem CID111716122
Molecular FormulaC14H31N3O2
Molecular Weight273.42 g/mol
Exact Mass273.24
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine
SMILESCCOCCCN/C(N)=N/CC(CC)(CC)CCO
InChIInChI=1S/C14H31N3O2/c1-4-14(5-2,8-10-18)12-17-13(15)16-9-7-11-19-6-3/h18H,4-12H2,1-3H3,(H3,15,16,17)
InChIKeyYTRAVCBJZCULGL-UHFFFAOYSA-N
XLogP1.51
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine (CID 111716122) is 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine is CCOCCCN/C(N)=N/CC(CC)(CC)CCO.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine?
The InChIKey is YTRAVCBJZCULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2/c1-4-14(5-2,8-10-18)12-17-13(15)16-9-7-11-19-6-3/h18H,4-12H2,1-3H3,(H3,15,16,17).
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine?
2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine has a molecular weight of 273.42 g/mol, XLogP of 1.51, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-(3-ethoxypropyl)guanidine is sourced from PubChem (CID 111716122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).