1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone

C21H24N2O3 — CID 110798222

IUPAC1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c1-17-8-5-6-11-19(17)21(25)23-13-7-12-22(14-15-23)20(24)16-26-18-9-3-2-4-10-18/h2-6,8-11H,7,12-16H2,1H3
InChIKeyAJVJEGJPPMLTNF-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.75
Rot. Bonds4

About 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone

1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (PubChem CID 110798222) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
PubChem CID110798222
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)COc2ccccc2)CC1
InChIInChI=1S/C21H24N2O3/c1-17-8-5-6-11-19(17)21(25)23-13-7-12-22(14-15-23)20(24)16-26-18-9-3-2-4-10-18/h2-6,8-11H,7,12-16H2,1H3
InChIKeyAJVJEGJPPMLTNF-UHFFFAOYSA-N
XLogP2.75
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 108547203
2-phenoxy-1-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108547572
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(2-hydroxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545625
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
3,3-dimethyl-1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798749
1-[4-(5-methyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110645731
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone (CID 110798222) is 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone is Cc1ccccc1C(=O)N1CCCN(C(=O)COc2ccccc2)CC1.
What is the InChIKey of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
The InChIKey is AJVJEGJPPMLTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-17-8-5-6-11-19(17)21(25)23-13-7-12-22(14-15-23)20(24)16-26-18-9-3-2-4-10-18/h2-6,8-11H,7,12-16H2,1H3.
What are the key properties of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone?
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone has a molecular weight of 352.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 110798222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).