1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea

C16H24N2O2 — CID 108913037

IUPAC1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCC1CCOCC1
InChIInChI=1S/C16H24N2O2/c19-16(18-13-15-8-11-20-12-9-15)17-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,17,18,19)
InChIKeyVMCUSZPGTZACSI-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.35
Rot. Bonds6

About 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea

1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea (PubChem CID 108913037) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea
PubChem CID108913037
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)NCC1CCOCC1
InChIInChI=1S/C16H24N2O2/c19-16(18-13-15-8-11-20-12-9-15)17-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,17,18,19)
InChIKeyVMCUSZPGTZACSI-UHFFFAOYSA-N
XLogP2.35
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea?
The IUPAC name of 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea (CID 108913037) is 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)NCC1CCOCC1.
What is the InChIKey of 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea?
The InChIKey is VMCUSZPGTZACSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c19-16(18-13-15-8-11-20-12-9-15)17-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H2,17,18,19).
What are the key properties of 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea?
1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea has a molecular weight of 276.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylmethyl)-3-(3-phenylpropyl)urea is sourced from PubChem (CID 108913037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).