1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea

C13H26N2O2 — CID 91914982

IUPAC1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea
SMILESCC(C)CCNC(=O)N(C)CC1CCOCC1
InChIInChI=1S/C13H26N2O2/c1-11(2)4-7-14-13(16)15(3)10-12-5-8-17-9-6-12/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyKYRFPOGPELXOHL-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.10
Rot. Bonds5

About 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea

1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea (PubChem CID 91914982) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea
PubChem CID91914982
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea
SMILESCC(C)CCNC(=O)N(C)CC1CCOCC1
InChIInChI=1S/C13H26N2O2/c1-11(2)4-7-14-13(16)15(3)10-12-5-8-17-9-6-12/h11-12H,4-10H2,1-3H3,(H,14,16)
InChIKeyKYRFPOGPELXOHL-UHFFFAOYSA-N
XLogP2.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea (CID 91914982) is 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea is CC(C)CCNC(=O)N(C)CC1CCOCC1.
What is the InChIKey of 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea?
The InChIKey is KYRFPOGPELXOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-11(2)4-7-14-13(16)15(3)10-12-5-8-17-9-6-12/h11-12H,4-10H2,1-3H3,(H,14,16).
What are the key properties of 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea?
1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea has a molecular weight of 242.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3-methylbutyl)-1-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 91914982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).