1,1-di(butan-2-yl)-3-cyclohexylurea

C15H30N2O — CID 6467938

IUPAC1,1-di(butan-2-yl)-3-cyclohexylurea
SMILESCCC(C)N(C(=O)NC1CCCCC1)C(C)CC
InChIInChI=1S/C15H30N2O/c1-5-12(3)17(13(4)6-2)15(18)16-14-10-8-7-9-11-14/h12-14H,5-11H2,1-4H3,(H,16,18)
InChIKeyRUPGADVRMVHYCL-UHFFFAOYSA-N
MW254.42 g/mol
LogP3.93
Rot. Bonds5

About 1,1-di(butan-2-yl)-3-cyclohexylurea

1,1-di(butan-2-yl)-3-cyclohexylurea (PubChem CID 6467938) has the molecular formula C15H30N2O and a molecular weight of 254.42 g/mol. Its IUPAC name is 1,1-di(butan-2-yl)-3-cyclohexylurea.

Molecular Properties

Compound Name1,1-di(butan-2-yl)-3-cyclohexylurea
PubChem CID6467938
Molecular FormulaC15H30N2O
Molecular Weight254.42 g/mol
Exact Mass254.24
IUPAC Name1,1-di(butan-2-yl)-3-cyclohexylurea
SMILESCCC(C)N(C(=O)NC1CCCCC1)C(C)CC
InChIInChI=1S/C15H30N2O/c1-5-12(3)17(13(4)6-2)15(18)16-14-10-8-7-9-11-14/h12-14H,5-11H2,1-4H3,(H,16,18)
InChIKeyRUPGADVRMVHYCL-UHFFFAOYSA-N
XLogP3.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1-di(butan-2-yl)-3-cyclohexylurea?
The IUPAC name of 1,1-di(butan-2-yl)-3-cyclohexylurea (CID 6467938) is 1,1-di(butan-2-yl)-3-cyclohexylurea.
What is the SMILES notation for 1,1-di(butan-2-yl)-3-cyclohexylurea?
The canonical SMILES for 1,1-di(butan-2-yl)-3-cyclohexylurea is CCC(C)N(C(=O)NC1CCCCC1)C(C)CC.
What is the InChIKey of 1,1-di(butan-2-yl)-3-cyclohexylurea?
The InChIKey is RUPGADVRMVHYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O/c1-5-12(3)17(13(4)6-2)15(18)16-14-10-8-7-9-11-14/h12-14H,5-11H2,1-4H3,(H,16,18).
What are the key properties of 1,1-di(butan-2-yl)-3-cyclohexylurea?
1,1-di(butan-2-yl)-3-cyclohexylurea has a molecular weight of 254.42 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(butan-2-yl)-3-cyclohexylurea is sourced from PubChem (CID 6467938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).