1-butyl-3-(1,4-dioxan-2-ylmethyl)urea

C10H20N2O3 — CID 115585955

IUPAC1-butyl-3-(1,4-dioxan-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1COCCO1
InChIInChI=1S/C10H20N2O3/c1-2-3-4-11-10(13)12-7-9-8-14-5-6-15-9/h9H,2-8H2,1H3,(H2,11,12,13)
InChIKeyBRZPGSHNZYIYAU-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.50
Rot. Bonds5

About 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea

1-butyl-3-(1,4-dioxan-2-ylmethyl)urea (PubChem CID 115585955) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-butyl-3-(1,4-dioxan-2-ylmethyl)urea
PubChem CID115585955
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name1-butyl-3-(1,4-dioxan-2-ylmethyl)urea
SMILESCCCCNC(=O)NCC1COCCO1
InChIInChI=1S/C10H20N2O3/c1-2-3-4-11-10(13)12-7-9-8-14-5-6-15-9/h9H,2-8H2,1H3,(H2,11,12,13)
InChIKeyBRZPGSHNZYIYAU-UHFFFAOYSA-N
XLogP0.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea?
The IUPAC name of 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea (CID 115585955) is 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea.
What is the SMILES notation for 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea?
The canonical SMILES for 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea is CCCCNC(=O)NCC1COCCO1.
What is the InChIKey of 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea?
The InChIKey is BRZPGSHNZYIYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-2-3-4-11-10(13)12-7-9-8-14-5-6-15-9/h9H,2-8H2,1H3,(H2,11,12,13).
What are the key properties of 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea?
1-butyl-3-(1,4-dioxan-2-ylmethyl)urea has a molecular weight of 216.28 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1,4-dioxan-2-ylmethyl)urea is sourced from PubChem (CID 115585955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).