4-hydroxy-6-(4-phenylbutyl)diazinan-3-one

C14H20N2O2 — CID 122197929

IUPAC4-hydroxy-6-(4-phenylbutyl)diazinan-3-one
SMILESO=C1NNC(CCCCc2ccccc2)CC1O
InChIInChI=1S/C14H20N2O2/c17-13-10-12(15-16-14(13)18)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-13,15,17H,4-5,8-10H2,(H,16,18)
InChIKeyBIMIWPCOBHKYEP-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.15
Rot. Bonds5

About 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one

4-hydroxy-6-(4-phenylbutyl)diazinan-3-one (PubChem CID 122197929) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one.

Molecular Properties

Compound Name4-hydroxy-6-(4-phenylbutyl)diazinan-3-one
PubChem CID122197929
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-hydroxy-6-(4-phenylbutyl)diazinan-3-one
SMILESO=C1NNC(CCCCc2ccccc2)CC1O
InChIInChI=1S/C14H20N2O2/c17-13-10-12(15-16-14(13)18)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-13,15,17H,4-5,8-10H2,(H,16,18)
InChIKeyBIMIWPCOBHKYEP-UHFFFAOYSA-N
XLogP1.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one?
The IUPAC name of 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one (CID 122197929) is 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one.
What is the SMILES notation for 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one?
The canonical SMILES for 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one is O=C1NNC(CCCCc2ccccc2)CC1O.
What is the InChIKey of 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one?
The InChIKey is BIMIWPCOBHKYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c17-13-10-12(15-16-14(13)18)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12-13,15,17H,4-5,8-10H2,(H,16,18).
What are the key properties of 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one?
4-hydroxy-6-(4-phenylbutyl)diazinan-3-one has a molecular weight of 248.33 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-(4-phenylbutyl)diazinan-3-one is sourced from PubChem (CID 122197929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).