2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C19H28N2O2 — CID 110806268

IUPAC2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C
InChIInChI=1S/C19H28N2O2/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)17-12-15(4)14(3)11-16(17)5/h11-13H,6-10H2,1-5H3
InChIKeyMBVHYPUTTVBJRA-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.94
Rot. Bonds2

About 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110806268) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110806268
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C
InChIInChI=1S/C19H28N2O2/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)17-12-15(4)14(3)11-16(17)5/h11-13H,6-10H2,1-5H3
InChIKeyMBVHYPUTTVBJRA-UHFFFAOYSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-methoxy-2-methyl-5-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806238
2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110806225
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
cyclobutyl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809344
1-[4-(5-fluoro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806210
2-methyl-1-[4-(2,4,6-trimethylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800217
1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 51211834
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 110816131
pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816030
cyclopropyl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110800460
1-[4-(4,5-dimethoxy-2-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805556
2-methyl-1-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 110806268) is 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C.
What is the InChIKey of 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MBVHYPUTTVBJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)17-12-15(4)14(3)11-16(17)5/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 316.45 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110806268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).