2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C20H28N2O4 — CID 108546629

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1C
InChIInChI=1S/C20H28N2O4/c1-15-6-7-17(13-16(15)2)26-14-19(23)21-8-4-9-22(11-10-21)20(24)18-5-3-12-25-18/h6-7,13,18H,3-5,8-12,14H2,1-2H3
InChIKeyGTYMFOABHNSQOB-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.92
Rot. Bonds4

About 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108546629) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108546629
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1C
InChIInChI=1S/C20H28N2O4/c1-15-6-7-17(13-16(15)2)26-14-19(23)21-8-4-9-22(11-10-21)20(24)18-5-3-12-25-18/h6-7,13,18H,3-5,8-12,14H2,1-2H3
InChIKeyGTYMFOABHNSQOB-UHFFFAOYSA-N
XLogP1.92
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 17249879
2-(4-ethoxyphenoxy)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 108536689
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108546453
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-methoxy-1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 94150662
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 124628173
2-(3,4-dimethylphenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95749765
2-(3,4-dimethylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 112977915

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 108546629) is 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCCN(C(=O)C3CCCO3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GTYMFOABHNSQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-15-6-7-17(13-16(15)2)26-14-19(23)21-8-4-9-22(11-10-21)20(24)18-5-3-12-25-18/h6-7,13,18H,3-5,8-12,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 360.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).