3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea

C13H26N2O2 — CID 110875728

IUPAC3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea
SMILESCN(CC1(C)CCOCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-12(2,3)14-11(16)15(5)10-13(4)6-8-17-9-7-13/h6-10H2,1-5H3,(H,14,16)
InChIKeySTPOKIJWFKCIAH-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.24
Rot. Bonds2

About 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea

3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea (PubChem CID 110875728) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea
PubChem CID110875728
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea
SMILESCN(CC1(C)CCOCC1)C(=O)NC(C)(C)C
InChIInChI=1S/C13H26N2O2/c1-12(2,3)14-11(16)15(5)10-13(4)6-8-17-9-7-13/h6-10H2,1-5H3,(H,14,16)
InChIKeySTPOKIJWFKCIAH-UHFFFAOYSA-N
XLogP2.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea?
The IUPAC name of 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea (CID 110875728) is 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea?
The canonical SMILES for 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea is CN(CC1(C)CCOCC1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea?
The InChIKey is STPOKIJWFKCIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-12(2,3)14-11(16)15(5)10-13(4)6-8-17-9-7-13/h6-10H2,1-5H3,(H,14,16).
What are the key properties of 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea?
3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea has a molecular weight of 242.36 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-1-[(4-methyloxan-4-yl)methyl]urea is sourced from PubChem (CID 110875728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).