1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

C15H28N2O3 — CID 116500153

IUPAC1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCOCCC(C)N1C(=O)C(CC(C)C)NC(=O)CC1C
InChIInChI=1S/C15H28N2O3/c1-10(2)8-13-15(19)17(11(3)6-7-20-5)12(4)9-14(18)16-13/h10-13H,6-9H2,1-5H3,(H,16,18)
InChIKeyLBOJDWHEHIDYIT-UHFFFAOYSA-N
MW284.40 g/mol
LogP1.56
Rot. Bonds6

About 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione

1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (PubChem CID 116500153) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
PubChem CID116500153
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
SMILESCOCCC(C)N1C(=O)C(CC(C)C)NC(=O)CC1C
InChIInChI=1S/C15H28N2O3/c1-10(2)8-13-15(19)17(11(3)6-7-20-5)12(4)9-14(18)16-13/h10-13H,6-9H2,1-5H3,(H,16,18)
InChIKeyLBOJDWHEHIDYIT-UHFFFAOYSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione (CID 116500153) is 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is COCCC(C)N1C(=O)C(CC(C)C)NC(=O)CC1C.
What is the InChIKey of 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
The InChIKey is LBOJDWHEHIDYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-10(2)8-13-15(19)17(11(3)6-7-20-5)12(4)9-14(18)16-13/h10-13H,6-9H2,1-5H3,(H,16,18).
What are the key properties of 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione?
1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione has a molecular weight of 284.40 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutan-2-yl)-7-methyl-3-(2-methylpropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 116500153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).