1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one

C21H28ClN3O4 — CID 55886637

IUPAC1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)CN2CCCCCCC2=O)CC1
InChIInChI=1S/C21H28ClN3O4/c22-17-6-8-18(9-7-17)29-16-21(28)24-13-11-23(12-14-24)20(27)15-25-10-4-2-1-3-5-19(25)26/h6-9H,1-5,10-16H2
InChIKeyNAKJAFUXLSHHPL-UHFFFAOYSA-N
MW421.93 g/mol
LogP2.18
Rot. Bonds5

About 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one

1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one (PubChem CID 55886637) has the molecular formula C21H28ClN3O4 and a molecular weight of 421.93 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one.

Molecular Properties

Compound Name1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
PubChem CID55886637
Molecular FormulaC21H28ClN3O4
Molecular Weight421.93 g/mol
Exact Mass421.18
IUPAC Name1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)CN2CCCCCCC2=O)CC1
InChIInChI=1S/C21H28ClN3O4/c22-17-6-8-18(9-7-17)29-16-21(28)24-13-11-23(12-14-24)20(27)15-25-10-4-2-1-3-5-19(25)26/h6-9H,1-5,10-16H2
InChIKeyNAKJAFUXLSHHPL-UHFFFAOYSA-N
XLogP2.18
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 2355354
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 110868491
1-[2-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]azepan-2-one
CID 166618545
1-[2-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one
CID 55740316
2-[4-(4-chlorobenzoyl)phenoxy]-N-[2-(2-oxoazepan-1-yl)ethyl]acetamide
CID 55765796
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]piperidin-2-one
CID 62024110
2-(4-chlorophenoxy)-1-(4-cycloheptylpiperazin-1-yl)ethanone;oxalic acid
CID 2881105
2-(4-chlorophenoxy)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 27799783

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The IUPAC name of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one (CID 55886637) is 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one.
What is the SMILES notation for 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The canonical SMILES for 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one is O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)CN2CCCCCCC2=O)CC1.
What is the InChIKey of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
The InChIKey is NAKJAFUXLSHHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4/c22-17-6-8-18(9-7-17)29-16-21(28)24-13-11-23(12-14-24)20(27)15-25-10-4-2-1-3-5-19(25)26/h6-9H,1-5,10-16H2.
What are the key properties of 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one?
1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one has a molecular weight of 421.93 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-oxoethyl]azocan-2-one is sourced from PubChem (CID 55886637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).