1-butyl-3-cyclohexylurea

C11H22N2O — CID 3613676

IUPAC1-butyl-3-cyclohexylurea
SMILESCCCCNC(=O)NC1CCCCC1
InChIInChI=1S/C11H22N2O/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyPLFCUQQRXRYJPJ-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.42
Rot. Bonds4

About 1-butyl-3-cyclohexylurea

1-butyl-3-cyclohexylurea (PubChem CID 3613676) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-butyl-3-cyclohexylurea.

Molecular Properties

Compound Name1-butyl-3-cyclohexylurea
PubChem CID3613676
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name1-butyl-3-cyclohexylurea
SMILESCCCCNC(=O)NC1CCCCC1
InChIInChI=1S/C11H22N2O/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H2,12,13,14)
InChIKeyPLFCUQQRXRYJPJ-UHFFFAOYSA-N
XLogP2.42
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-cyclohexylurea?
The IUPAC name of 1-butyl-3-cyclohexylurea (CID 3613676) is 1-butyl-3-cyclohexylurea.
What is the SMILES notation for 1-butyl-3-cyclohexylurea?
The canonical SMILES for 1-butyl-3-cyclohexylurea is CCCCNC(=O)NC1CCCCC1.
What is the InChIKey of 1-butyl-3-cyclohexylurea?
The InChIKey is PLFCUQQRXRYJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-2-3-9-12-11(14)13-10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-cyclohexylurea?
1-butyl-3-cyclohexylurea has a molecular weight of 198.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-cyclohexylurea is sourced from PubChem (CID 3613676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).