1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea

C16H32N2O2 — CID 75443022

IUPAC1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea
SMILESCC(C)(C)CN(CC(C)(C)C)C(=O)NC1CCOCC1
InChIInChI=1S/C16H32N2O2/c1-15(2,3)11-18(12-16(4,5)6)14(19)17-13-7-9-20-10-8-13/h13H,7-12H2,1-6H3,(H,17,19)
InChIKeySIRKWYLQWQKWOO-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.27
Rot. Bonds3

About 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea

1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea (PubChem CID 75443022) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea.

Molecular Properties

Compound Name1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea
PubChem CID75443022
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea
SMILESCC(C)(C)CN(CC(C)(C)C)C(=O)NC1CCOCC1
InChIInChI=1S/C16H32N2O2/c1-15(2,3)11-18(12-16(4,5)6)14(19)17-13-7-9-20-10-8-13/h13H,7-12H2,1-6H3,(H,17,19)
InChIKeySIRKWYLQWQKWOO-UHFFFAOYSA-N
XLogP3.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea?
The IUPAC name of 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea (CID 75443022) is 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea.
What is the SMILES notation for 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea?
The canonical SMILES for 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea is CC(C)(C)CN(CC(C)(C)C)C(=O)NC1CCOCC1.
What is the InChIKey of 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea?
The InChIKey is SIRKWYLQWQKWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-15(2,3)11-18(12-16(4,5)6)14(19)17-13-7-9-20-10-8-13/h13H,7-12H2,1-6H3,(H,17,19).
What are the key properties of 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea?
1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea has a molecular weight of 284.44 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2,2-dimethylpropyl)-3-(oxan-4-yl)urea is sourced from PubChem (CID 75443022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).