[2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate

C19H28N2O3 — CID 46992162

IUPAC[2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(CN2CCC(=O)NCC2C)c1C
InChIInChI=1S/C19H28N2O3/c1-12-8-13(2)18(11-24-16(5)22)15(4)17(12)10-21-7-6-19(23)20-9-14(21)3/h8,14H,6-7,9-11H2,1-5H3,(H,20,23)
InChIKeyOZAGFMYIURGYJB-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.39
Rot. Bonds4

About [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate

[2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate (PubChem CID 46992162) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate
PubChem CID46992162
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name[2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(C)cc(C)c(CN2CCC(=O)NCC2C)c1C
InChIInChI=1S/C19H28N2O3/c1-12-8-13(2)18(11-24-16(5)22)15(4)17(12)10-21-7-6-19(23)20-9-14(21)3/h8,14H,6-7,9-11H2,1-5H3,(H,20,23)
InChIKeyOZAGFMYIURGYJB-UHFFFAOYSA-N
XLogP2.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate?
The IUPAC name of [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate (CID 46992162) is [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate.
What is the SMILES notation for [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate?
The canonical SMILES for [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate is CC(=O)OCc1c(C)cc(C)c(CN2CCC(=O)NCC2C)c1C.
What is the InChIKey of [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate?
The InChIKey is OZAGFMYIURGYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12-8-13(2)18(11-24-16(5)22)15(4)17(12)10-21-7-6-19(23)20-9-14(21)3/h8,14H,6-7,9-11H2,1-5H3,(H,20,23).
What are the key properties of [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate?
[2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate has a molecular weight of 332.44 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,6-trimethyl-3-[(2-methyl-5-oxo-1,4-diazepan-1-yl)methyl]phenyl]methyl acetate is sourced from PubChem (CID 46992162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).