1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea

C13H29N3O2 — CID 173394653

IUPAC1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NC(C)N(CC)CC
InChIInChI=1S/C13H29N3O2/c1-5-8-9-16(10-11-17)13(18)14-12(4)15(6-2)7-3/h12,17H,5-11H2,1-4H3,(H,14,18)
InChIKeyRKARRYQLAILTOC-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.48
Rot. Bonds9

About 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea

1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea (PubChem CID 173394653) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea
PubChem CID173394653
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea
SMILESCCCCN(CCO)C(=O)NC(C)N(CC)CC
InChIInChI=1S/C13H29N3O2/c1-5-8-9-16(10-11-17)13(18)14-12(4)15(6-2)7-3/h12,17H,5-11H2,1-4H3,(H,14,18)
InChIKeyRKARRYQLAILTOC-UHFFFAOYSA-N
XLogP1.48
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea (CID 173394653) is 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea is CCCCN(CCO)C(=O)NC(C)N(CC)CC.
What is the InChIKey of 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea?
The InChIKey is RKARRYQLAILTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-5-8-9-16(10-11-17)13(18)14-12(4)15(6-2)7-3/h12,17H,5-11H2,1-4H3,(H,14,18).
What are the key properties of 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea?
1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea has a molecular weight of 259.39 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(diethylamino)ethyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 173394653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).