2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C23H28N2O4 — CID 36629430

IUPAC2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(OCC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-28-20-8-10-21(11-9-20)29-17-22(26)24-12-5-13-25(15-14-24)23(27)19-7-4-6-18(2)16-19/h4,6-11,16H,3,5,12-15,17H2,1-2H3
InChIKeyARUCDEHVEKZGQX-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.15
Rot. Bonds6

About 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 36629430) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID36629430
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCOc1ccc(OCC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-3-28-20-8-10-21(11-9-20)29-17-22(26)24-12-5-13-25(15-14-24)23(27)19-7-4-6-18(2)16-19/h4,6-11,16H,3,5,12-15,17H2,1-2H3
InChIKeyARUCDEHVEKZGQX-UHFFFAOYSA-N
XLogP3.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
2-(2-tert-butyl-4-methylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546454
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-methylphenyl)methanone
CID 26869057
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
[3-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543540
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 171154720
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050329
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
2-(4-ethoxyphenoxy)-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 78849924
[3-(4-ethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 162660899

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 36629430) is 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is CCOc1ccc(OCC(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ARUCDEHVEKZGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-28-20-8-10-21(11-9-20)29-17-22(26)24-12-5-13-25(15-14-24)23(27)19-7-4-6-18(2)16-19/h4,6-11,16H,3,5,12-15,17H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 36629430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).