1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione

C17H21FN2O4 — CID 52937865

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)OCCN1C(=O)CC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H21FN2O4/c1-12(2)24-10-9-20-16(22)11-15(21)19(17(20)23)8-7-13-3-5-14(18)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyUATUEODDUQSVNY-UHFFFAOYSA-N
MW336.36 g/mol
LogP1.97
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione

1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52937865) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione
PubChem CID52937865
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)OCCN1C(=O)CC(=O)N(CCc2ccc(F)cc2)C1=O
InChIInChI=1S/C17H21FN2O4/c1-12(2)24-10-9-20-16(22)11-15(21)19(17(20)23)8-7-13-3-5-14(18)6-4-13/h3-6,12H,7-11H2,1-2H3
InChIKeyUATUEODDUQSVNY-UHFFFAOYSA-N
XLogP1.97
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione (CID 52937865) is 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione is CC(C)OCCN1C(=O)CC(=O)N(CCc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is UATUEODDUQSVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-12(2)24-10-9-20-16(22)11-15(21)19(17(20)23)8-7-13-3-5-14(18)6-4-13/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione?
1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 336.36 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(2-propan-2-yloxyethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).