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

C23H27ClN2O4 — CID 108547153

IUPAC1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H27ClN2O4/c1-2-29-20-8-4-18(5-9-20)16-22(27)25-12-3-13-26(15-14-25)23(28)17-30-21-10-6-19(24)7-11-21/h4-11H,2-3,12-17H2,1H3
InChIKeyWDINUBQVYAVOJT-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.42
Rot. Bonds7

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

1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 108547153) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID108547153
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C23H27ClN2O4/c1-2-29-20-8-4-18(5-9-20)16-22(27)25-12-3-13-26(15-14-25)23(28)17-30-21-10-6-19(24)7-11-21/h4-11H,2-3,12-17H2,1H3
InChIKeyWDINUBQVYAVOJT-UHFFFAOYSA-N
XLogP3.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone with MolForge

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Related Compounds

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-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenyl)-1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108568635
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
2-(4-ethoxyphenyl)-1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55461138
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 108547165
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543695
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 108547153) is 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is WDINUBQVYAVOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-2-29-20-8-4-18(5-9-20)16-22(27)25-12-3-13-26(15-14-25)23(28)17-30-21-10-6-19(24)7-11-21/h4-11H,2-3,12-17H2,1H3.
What are the key properties of 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 430.93 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 108547153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).