1-butan-2-yl-3-(3-phenylpropyl)urea

C14H22N2O — CID 45366530

IUPAC1-butan-2-yl-3-(3-phenylpropyl)urea
SMILESCCC(C)NC(=O)NCCCc1ccccc1
InChIInChI=1S/C14H22N2O/c1-3-12(2)16-14(17)15-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,15,16,17)
InChIKeyRNBWSTWZGIARFO-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.72
Rot. Bonds6

About 1-butan-2-yl-3-(3-phenylpropyl)urea

1-butan-2-yl-3-(3-phenylpropyl)urea (PubChem CID 45366530) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-phenylpropyl)urea
PubChem CID45366530
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-butan-2-yl-3-(3-phenylpropyl)urea
SMILESCCC(C)NC(=O)NCCCc1ccccc1
InChIInChI=1S/C14H22N2O/c1-3-12(2)16-14(17)15-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,15,16,17)
InChIKeyRNBWSTWZGIARFO-UHFFFAOYSA-N
XLogP2.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.72
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-butan-2-yl-3-(3-phenylpropyl)urea?
The IUPAC name of 1-butan-2-yl-3-(3-phenylpropyl)urea (CID 45366530) is 1-butan-2-yl-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-butan-2-yl-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-butan-2-yl-3-(3-phenylpropyl)urea is CCC(C)NC(=O)NCCCc1ccccc1.
What is the InChIKey of 1-butan-2-yl-3-(3-phenylpropyl)urea?
The InChIKey is RNBWSTWZGIARFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-12(2)16-14(17)15-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butan-2-yl-3-(3-phenylpropyl)urea?
1-butan-2-yl-3-(3-phenylpropyl)urea has a molecular weight of 234.34 g/mol, XLogP of 2.72, 6 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-(3-phenylpropyl)urea is sourced from PubChem (CID 45366530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).