5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

C15H18N2O4 — CID 3125290

IUPAC5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(CC2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H18N2O4/c1-2-3-8-21-11-6-4-10(5-7-11)9-12-13(18)16-15(20)17-14(12)19/h4-7,12H,2-3,8-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyMHURKNLSEGLSQQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.39
Rot. Bonds6

About 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione

5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 3125290) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID3125290
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(CC2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C15H18N2O4/c1-2-3-8-21-11-6-4-10(5-7-11)9-12-13(18)16-15(20)17-14(12)19/h4-7,12H,2-3,8-9H2,1H3,(H2,16,17,18,19,20)
InChIKeyMHURKNLSEGLSQQ-UHFFFAOYSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(2,4,6-trioxo-1,3-diazinan-5-yl)methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione
CID 101232525
5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2294288
7-methyl-3-[(4-propoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 43912377
1-butoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 130438477
(5S)-5-[(4-ethoxyphenyl)methyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 1256748
(3S)-3-[(4-ethoxyphenyl)methyl]-1,3-dihydroindol-2-one
CID 26367123
2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one
CID 82185917
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
(3R)-3-[(4-ethoxyphenyl)methyl]-5-methyl-1,3-dihydroindol-2-one
CID 51539527
4-[(4-propoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 18338957
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
4-(4-pentoxyphenyl)butan-2-one
CID 19885189

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 3125290) is 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is CCCCOc1ccc(CC2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MHURKNLSEGLSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-2-3-8-21-11-6-4-10(5-7-11)9-12-13(18)16-15(20)17-14(12)19/h4-7,12H,2-3,8-9H2,1H3,(H2,16,17,18,19,20).
What are the key properties of 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione?
5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 290.32 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3125290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).