1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone

C20H32N2O2 — CID 95726681

IUPAC1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN2CCOC[C@@H](CN(C)C)C2)c1C
InChIInChI=1S/C20H32N2O2/c1-14-9-15(2)20(17(4)23)16(3)19(14)12-22-7-8-24-13-18(11-22)10-21(5)6/h9,18H,7-8,10-13H2,1-6H3/t18-/m0/s1
InChIKeyYFKLYJZNRVEFBF-SFHVURJKSA-N
MW332.49 g/mol
LogP2.82
Rot. Bonds5

About 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 95726681) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID95726681
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN2CCOC[C@@H](CN(C)C)C2)c1C
InChIInChI=1S/C20H32N2O2/c1-14-9-15(2)20(17(4)23)16(3)19(14)12-22-7-8-24-13-18(11-22)10-21(5)6/h9,18H,7-8,10-13H2,1-6H3/t18-/m0/s1
InChIKeyYFKLYJZNRVEFBF-SFHVURJKSA-N
XLogP2.82
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone with MolForge

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Related Compounds

1-[2,4,6-trimethyl-3-[[3-(methylamino)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119920332
N,N-dimethyl-1-[4-[(5-propylfuran-2-yl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56914710
3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 95221791
1-[(6R)-4-[(3-chloro-5-fluorophenyl)methyl]-1,4-oxazepan-6-yl]-N,N-dimethylmethanamine
CID 99946229
2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50968893
3-[4-[[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 77085058
3-[4-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]phenyl]prop-2-yn-1-ol
CID 99931690
1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone
CID 30760359
1-[2,4,6-trimethyl-3-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 35316912
1-[4-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55566268
N,N-dimethyl-1-[(6R)-4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 95714202
N,N-dimethyl-1-[4-[(2-methyl-4-pyrazol-1-ylphenyl)methyl]-1,4-oxazepan-6-yl]methanamine
CID 56891183

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone (CID 95726681) is 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CN2CCOC[C@@H](CN(C)C)C2)c1C.
What is the InChIKey of 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is YFKLYJZNRVEFBF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-14-9-15(2)20(17(4)23)16(3)19(14)12-22-7-8-24-13-18(11-22)10-21(5)6/h9,18H,7-8,10-13H2,1-6H3/t18-/m0/s1.
What are the key properties of 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 332.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 95726681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).