1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

C17H21F3N2O3 — CID 108543695

IUPAC1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H21F3N2O3/c1-2-25-14-6-4-13(5-7-14)12-15(23)21-8-3-9-22(11-10-21)16(24)17(18,19)20/h4-7H,2-3,8-12H2,1H3
InChIKeyRMXZHBIOQZUBAF-UHFFFAOYSA-N
MW358.36 g/mol
LogP2.25
Rot. Bonds4

About 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (PubChem CID 108543695) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
PubChem CID108543695
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C17H21F3N2O3/c1-2-25-14-6-4-13(5-7-14)12-15(23)21-8-3-9-22(11-10-21)16(24)17(18,19)20/h4-7H,2-3,8-12H2,1H3
InChIKeyRMXZHBIOQZUBAF-UHFFFAOYSA-N
XLogP2.25
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543721
1-[4-[2-(4-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547166
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533445
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
1-[4-(3,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108545109

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone (CID 108543695) is 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is CCOc1ccc(CC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is RMXZHBIOQZUBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-2-25-14-6-4-13(5-7-14)12-15(23)21-8-3-9-22(11-10-21)16(24)17(18,19)20/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 358.36 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 108543695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).