1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone

C19H28N2O2 — CID 30760359

IUPAC1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN2CCCN(C(C)=O)CC2)c1C
InChIInChI=1S/C19H28N2O2/c1-13-11-14(2)19(16(4)22)15(3)18(13)12-20-7-6-8-21(10-9-20)17(5)23/h11H,6-10,12H2,1-5H3
InChIKeyMHNXMUOSKONTSZ-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.87
Rot. Bonds3

About 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 30760359) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID30760359
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCC(=O)c1c(C)cc(C)c(CN2CCCN(C(C)=O)CC2)c1C
InChIInChI=1S/C19H28N2O2/c1-13-11-14(2)19(16(4)22)15(3)18(13)12-20-7-6-8-21(10-9-20)17(5)23/h11H,6-10,12H2,1-5H3
InChIKeyMHNXMUOSKONTSZ-UHFFFAOYSA-N
XLogP2.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 75436645
1-[2,4,6-trimethyl-3-[[3-(methylamino)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119920332
2-[4-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 33075299
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
1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 95726681
4-[(4-acetyl-1,4-diazepan-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481866
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 52916311
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
methyl 4-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
CID 48558731
3,5-dimethyl-4-(pyrrolidin-1-ylmethyl)phenol
CID 68619963

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone (CID 30760359) is 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone is CC(=O)c1c(C)cc(C)c(CN2CCCN(C(C)=O)CC2)c1C.
What is the InChIKey of 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is MHNXMUOSKONTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-11-14(2)19(16(4)22)15(3)18(13)12-20-7-6-8-21(10-9-20)17(5)23/h11H,6-10,12H2,1-5H3.
What are the key properties of 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 316.45 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 30760359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).