1,3-bis(4-methylpentan-2-yl)urea

C13H28N2O — CID 11299141

IUPAC1,3-bis(4-methylpentan-2-yl)urea
SMILESCC(C)CC(C)NC(=O)NC(C)CC(C)C
InChIInChI=1S/C13H28N2O/c1-9(2)7-11(5)14-13(16)15-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H2,14,15,16)
InChIKeyIXPFRCPJPVFXIY-UHFFFAOYSA-N
MW228.38 g/mol
LogP3.15
Rot. Bonds6

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

1,3-bis(4-methylpentan-2-yl)urea (PubChem CID 11299141) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1,3-bis(4-methylpentan-2-yl)urea.

Molecular Properties

Compound Name1,3-bis(4-methylpentan-2-yl)urea
PubChem CID11299141
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1,3-bis(4-methylpentan-2-yl)urea
SMILESCC(C)CC(C)NC(=O)NC(C)CC(C)C
InChIInChI=1S/C13H28N2O/c1-9(2)7-11(5)14-13(16)15-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H2,14,15,16)
InChIKeyIXPFRCPJPVFXIY-UHFFFAOYSA-N
XLogP3.15
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylpentan-2-yl)urea?
The IUPAC name of 1,3-bis(4-methylpentan-2-yl)urea (CID 11299141) is 1,3-bis(4-methylpentan-2-yl)urea.
What is the SMILES notation for 1,3-bis(4-methylpentan-2-yl)urea?
The canonical SMILES for 1,3-bis(4-methylpentan-2-yl)urea is CC(C)CC(C)NC(=O)NC(C)CC(C)C.
What is the InChIKey of 1,3-bis(4-methylpentan-2-yl)urea?
The InChIKey is IXPFRCPJPVFXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-9(2)7-11(5)14-13(16)15-12(6)8-10(3)4/h9-12H,7-8H2,1-6H3,(H2,14,15,16).
What are the key properties of 1,3-bis(4-methylpentan-2-yl)urea?
1,3-bis(4-methylpentan-2-yl)urea has a molecular weight of 228.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylpentan-2-yl)urea is sourced from PubChem (CID 11299141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).