1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea

C12H24N2O3 — CID 113321947

IUPAC1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea
SMILESCC(C)CCOCCNC(=O)NC1CCOC1
InChIInChI=1S/C12H24N2O3/c1-10(2)3-6-16-8-5-13-12(15)14-11-4-7-17-9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyQPIWPQMZGCCPJO-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.14
Rot. Bonds7

About 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea

1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea (PubChem CID 113321947) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea.

Molecular Properties

Compound Name1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea
PubChem CID113321947
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea
SMILESCC(C)CCOCCNC(=O)NC1CCOC1
InChIInChI=1S/C12H24N2O3/c1-10(2)3-6-16-8-5-13-12(15)14-11-4-7-17-9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15)
InChIKeyQPIWPQMZGCCPJO-UHFFFAOYSA-N
XLogP1.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea?
The IUPAC name of 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea (CID 113321947) is 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea.
What is the SMILES notation for 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea?
The canonical SMILES for 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea is CC(C)CCOCCNC(=O)NC1CCOC1.
What is the InChIKey of 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea?
The InChIKey is QPIWPQMZGCCPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-10(2)3-6-16-8-5-13-12(15)14-11-4-7-17-9-11/h10-11H,3-9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea?
1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea has a molecular weight of 244.33 g/mol, XLogP of 1.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutoxy)ethyl]-3-(oxolan-3-yl)urea is sourced from PubChem (CID 113321947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).