7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione

C16H23N3O2 — CID 101155739

IUPAC7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione
SMILESCCCCC1CNC(=O)NC(=O)N1CCc1ccccc1
InChIInChI=1S/C16H23N3O2/c1-2-3-9-14-12-17-15(20)18-16(21)19(14)11-10-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H2,17,18,20,21)
InChIKeyHSEFJEHMGYBLQS-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.52
Rot. Bonds6

About 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione

7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione (PubChem CID 101155739) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione.

Molecular Properties

Compound Name7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione
PubChem CID101155739
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione
SMILESCCCCC1CNC(=O)NC(=O)N1CCc1ccccc1
InChIInChI=1S/C16H23N3O2/c1-2-3-9-14-12-17-15(20)18-16(21)19(14)11-10-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H2,17,18,20,21)
InChIKeyHSEFJEHMGYBLQS-UHFFFAOYSA-N
XLogP2.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione
CID 101155743
1-benzyl-5-pentylimidazolidin-2-one
CID 102031647
(4R)-4-ethyl-1-(2-phenylethyl)azetidin-2-one
CID 135071116
1-[4-[(2R)-1-(cyclohexylmethyl)-5,6-dioxopiperazin-2-yl]butyl]-4-(2-phenylethyl)piperazine-2,3-dione
CID 53301782
1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
CID 53301819
(5S)-5-benzyl-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
CID 53301749
6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
CID 73319651
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
(5S)-4-(2-cyclohexylethyl)-1-[4-[(2R)-5,6-dioxo-1-(2-phenylethyl)piperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53301755
(5R)-5-benzyl-1-methylimidazolidin-2-one
CID 95426077
(5S)-5-benzyl-1-methylimidazolidin-2-one
CID 95426078
5,5-diethyl-1-(2-phenylethyl)-2-propylpiperazine
CID 64860235

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione?
The IUPAC name of 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione (CID 101155739) is 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione.
What is the SMILES notation for 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione?
The canonical SMILES for 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione is CCCCC1CNC(=O)NC(=O)N1CCc1ccccc1.
What is the InChIKey of 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione?
The InChIKey is HSEFJEHMGYBLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-9-14-12-17-15(20)18-16(21)19(14)11-10-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12H2,1H3,(H2,17,18,20,21).
What are the key properties of 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione?
7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione has a molecular weight of 289.38 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-1-(2-phenylethyl)-1,3,5-triazepane-2,4-dione is sourced from PubChem (CID 101155739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).