1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea

C12H20N2O3 — CID 108913116

IUPAC1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NC=C1CCOCC1)NCC1CCCO1
InChIInChI=1S/C12H20N2O3/c15-12(14-9-11-2-1-5-17-11)13-8-10-3-6-16-7-4-10/h8,11H,1-7,9H2,(H2,13,14,15)
InChIKeyXFLHWWKSSYUOGM-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.16
Rot. Bonds3

About 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea

1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea (PubChem CID 108913116) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea
PubChem CID108913116
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea
SMILESO=C(NC=C1CCOCC1)NCC1CCCO1
InChIInChI=1S/C12H20N2O3/c15-12(14-9-11-2-1-5-17-11)13-8-10-3-6-16-7-4-10/h8,11H,1-7,9H2,(H2,13,14,15)
InChIKeyXFLHWWKSSYUOGM-UHFFFAOYSA-N
XLogP1.16
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea (CID 108913116) is 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea is O=C(NC=C1CCOCC1)NCC1CCCO1.
What is the InChIKey of 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea?
The InChIKey is XFLHWWKSSYUOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-12(14-9-11-2-1-5-17-11)13-8-10-3-6-16-7-4-10/h8,11H,1-7,9H2,(H2,13,14,15).
What are the key properties of 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea?
1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea has a molecular weight of 240.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylidenemethyl)-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 108913116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).