1-(4-methylphenyl)-3-pentan-3-ylurea

C13H20N2O — CID 6467732

IUPAC1-(4-methylphenyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H20N2O/c1-4-11(5-2)14-13(16)15-12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyFQIGMUBKDWIDMR-UHFFFAOYSA-N
MW220.32 g/mol
LogP3.31
Rot. Bonds4

About 1-(4-methylphenyl)-3-pentan-3-ylurea

1-(4-methylphenyl)-3-pentan-3-ylurea (PubChem CID 6467732) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-pentan-3-ylurea
PubChem CID6467732
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-(4-methylphenyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C13H20N2O/c1-4-11(5-2)14-13(16)15-12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyFQIGMUBKDWIDMR-UHFFFAOYSA-N
XLogP3.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-pentan-3-ylurea?
The IUPAC name of 1-(4-methylphenyl)-3-pentan-3-ylurea (CID 6467732) is 1-(4-methylphenyl)-3-pentan-3-ylurea.
What is the SMILES notation for 1-(4-methylphenyl)-3-pentan-3-ylurea?
The canonical SMILES for 1-(4-methylphenyl)-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-pentan-3-ylurea?
The InChIKey is FQIGMUBKDWIDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-4-11(5-2)14-13(16)15-12-8-6-10(3)7-9-12/h6-9,11H,4-5H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(4-methylphenyl)-3-pentan-3-ylurea?
1-(4-methylphenyl)-3-pentan-3-ylurea has a molecular weight of 220.32 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-pentan-3-ylurea is sourced from PubChem (CID 6467732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).