1-butyl-3-(3-methyloxan-3-yl)urea

C11H22N2O2 — CID 103895710

IUPAC1-butyl-3-(3-methyloxan-3-yl)urea
SMILESCCCCNC(=O)NC1(C)CCCOC1
InChIInChI=1S/C11H22N2O2/c1-3-4-7-12-10(14)13-11(2)6-5-8-15-9-11/h3-9H2,1-2H3,(H2,12,13,14)
InChIKeyLOHFZKVIZWYURA-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.65
Rot. Bonds4

About 1-butyl-3-(3-methyloxan-3-yl)urea

1-butyl-3-(3-methyloxan-3-yl)urea (PubChem CID 103895710) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-butyl-3-(3-methyloxan-3-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-methyloxan-3-yl)urea
PubChem CID103895710
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-butyl-3-(3-methyloxan-3-yl)urea
SMILESCCCCNC(=O)NC1(C)CCCOC1
InChIInChI=1S/C11H22N2O2/c1-3-4-7-12-10(14)13-11(2)6-5-8-15-9-11/h3-9H2,1-2H3,(H2,12,13,14)
InChIKeyLOHFZKVIZWYURA-UHFFFAOYSA-N
XLogP1.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-butyl-3-(3-methyloxan-3-yl)urea?
The IUPAC name of 1-butyl-3-(3-methyloxan-3-yl)urea (CID 103895710) is 1-butyl-3-(3-methyloxan-3-yl)urea.
What is the SMILES notation for 1-butyl-3-(3-methyloxan-3-yl)urea?
The canonical SMILES for 1-butyl-3-(3-methyloxan-3-yl)urea is CCCCNC(=O)NC1(C)CCCOC1.
What is the InChIKey of 1-butyl-3-(3-methyloxan-3-yl)urea?
The InChIKey is LOHFZKVIZWYURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-3-4-7-12-10(14)13-11(2)6-5-8-15-9-11/h3-9H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-(3-methyloxan-3-yl)urea?
1-butyl-3-(3-methyloxan-3-yl)urea has a molecular weight of 214.31 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-methyloxan-3-yl)urea is sourced from PubChem (CID 103895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).