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

C17H22N2O4 — CID 2294288

IUPAC5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C17H22N2O4/c1-4-5-10-23-13-8-6-12(7-9-13)11-14-15(20)18(2)17(22)19(3)16(14)21/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyZVIRBIDBBYOSHU-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.07
Rot. Bonds6

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

5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 2294288) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID2294288
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1
InChIInChI=1S/C17H22N2O4/c1-4-5-10-23-13-8-6-12(7-9-13)11-14-15(20)18(2)17(22)19(3)16(14)21/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyZVIRBIDBBYOSHU-UHFFFAOYSA-N
XLogP2.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
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-ethoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2296042
5-[(4-butoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3125290
1-butoxy-4-[(4-methylcyclohexyl)methyl]benzene
CID 130438477
2-[(4-pentoxyphenyl)methyl]cyclohexan-1-one
CID 82185917
2-[(4-hexoxyphenyl)methyl]cyclohexan-1-ol
CID 82185858
(3R,6S)-3,6-bis[[4-(3-sulfanylpropoxy)phenyl]methyl]-1,4-bis(3-sulfanylpropyl)piperazine-2,5-dione
CID 168859068
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
1,4-dipentoxybenzene
CID 18314717
(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 98117431
1-ethyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739084
4-[2-[4-(2,2-dimethylpropyl)phenoxy]ethyl]-1-pentylpiperidine
CID 167068129
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 2294288) is 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCCCOc1ccc(CC2C(=O)N(C)C(=O)N(C)C2=O)cc1.
What is the InChIKey of 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZVIRBIDBBYOSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-4-5-10-23-13-8-6-12(7-9-13)11-14-15(20)18(2)17(22)19(3)16(14)21/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 318.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxyphenyl)methyl]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2294288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).