1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea

C13H24N2O — CID 17217679

IUPAC1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESCCC(C)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H24N2O/c1-3-11(2)15-13(16)14-10-9-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3,(H2,14,15,16)
InChIKeyPLRHCOCIERDVGO-UHFFFAOYSA-N
MW224.35 g/mol
LogP2.97
Rot. Bonds5

About 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea

1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea (PubChem CID 17217679) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea
PubChem CID17217679
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea
SMILESCCC(C)NC(=O)NCCC1=CCCCC1
InChIInChI=1S/C13H24N2O/c1-3-11(2)15-13(16)14-10-9-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3,(H2,14,15,16)
InChIKeyPLRHCOCIERDVGO-UHFFFAOYSA-N
XLogP2.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea?
The IUPAC name of 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea (CID 17217679) is 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea.
What is the SMILES notation for 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea?
The canonical SMILES for 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea is CCC(C)NC(=O)NCCC1=CCCCC1.
What is the InChIKey of 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea?
The InChIKey is PLRHCOCIERDVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-3-11(2)15-13(16)14-10-9-12-7-5-4-6-8-12/h7,11H,3-6,8-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea?
1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea has a molecular weight of 224.35 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(cyclohexen-1-yl)ethyl]urea is sourced from PubChem (CID 17217679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).