2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C19H28N2O2 — CID 110806225

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

About 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110806225) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110806225
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Name2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)c(C)c1
InChIInChI=1S/C19H28N2O2/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)17-15(4)11-14(3)12-16(17)5/h11-13H,6-10H2,1-5H3
InChIKeyNUQGJCIWHDIPLY-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

2-methyl-1-[4-(2,4,6-trimethylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800217
2-methyl-1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110806268
methyl 4-(2,4,6-trimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808728
2-methyl-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-1-one
CID 113076267
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
methyl 4-(2,4,6-trimethylbenzoyl)piperazine-1-carboxylate
CID 110803264
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423
1-(azetidin-1-yl)-2-methylpropan-1-one;2-methyl-1-piperidin-1-ylpropan-1-one;2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 163844566
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-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110796841
1-(azocan-1-yl)-2-methylpropan-1-one
CID 17164385
4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119181875

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 110806225) is 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1cc(C)c(C(=O)N2CCCN(C(=O)C(C)C)CC2)c(C)c1.
What is the InChIKey of 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is NUQGJCIWHDIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13(2)18(22)20-7-6-8-21(10-9-20)19(23)17-15(4)11-14(3)12-16(17)5/h11-13H,6-10H2,1-5H3.
What are the key properties of 2-methyl-1-[4-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-(2,4,6-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-(2,4,6-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110806225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).