1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone

C17H26N2O — CID 94698726

IUPAC1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(CC(=O)N2CCCNCC2)c1C
InChIInChI=1S/C17H26N2O/c1-12-10-13(2)15(4)16(14(12)3)11-17(20)19-8-5-6-18-7-9-19/h10,18H,5-9,11H2,1-4H3
InChIKeyONOTUJYPZYDKFP-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.28
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone

1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone (PubChem CID 94698726) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
PubChem CID94698726
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
SMILESCc1cc(C)c(C)c(CC(=O)N2CCCNCC2)c1C
InChIInChI=1S/C17H26N2O/c1-12-10-13(2)15(4)16(14(12)3)11-17(20)19-8-5-6-18-7-9-19/h10,18H,5-9,11H2,1-4H3
InChIKeyONOTUJYPZYDKFP-UHFFFAOYSA-N
XLogP2.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110768031
1-(4-hydroxypiperidin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 98019528
1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110834074
1-(1,4-diazepan-1-yl)-2-(3-methyl-2-pyridinyl)ethanone
CID 107147061
1-(1,4-diazepan-1-yl)-2-(2,4-dimethylquinolin-3-yl)ethanone
CID 119415901
N-propyl-4-[2-(2,3,5,6-tetramethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813853
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110815666
piperazin-1-yl-(2,3,5,6-tetramethylphenyl)methanone
CID 82130774
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110807831
2-(4-chloro-3-methylphenyl)-1-piperazin-1-ylethanone
CID 82511840

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone (CID 94698726) is 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone is Cc1cc(C)c(C)c(CC(=O)N2CCCNCC2)c1C.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone?
The InChIKey is ONOTUJYPZYDKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-12-10-13(2)15(4)16(14(12)3)11-17(20)19-8-5-6-18-7-9-19/h10,18H,5-9,11H2,1-4H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone?
1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone has a molecular weight of 274.41 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone is sourced from PubChem (CID 94698726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).