1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C18H20ClN3O3 — CID 110802789

IUPAC1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C18H20ClN3O3/c19-15-1-3-16(4-2-15)25-13-18(24)22-9-7-21(8-10-22)17(23)11-14-5-6-20-12-14/h1-6,12,20H,7-11,13H2
InChIKeyONMLQASIILCCCJ-UHFFFAOYSA-N
MW361.83 g/mol
LogP1.96
Rot. Bonds5

About 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110802789) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110802789
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C18H20ClN3O3/c19-15-1-3-16(4-2-15)25-13-18(24)22-9-7-21(8-10-22)17(23)11-14-5-6-20-12-14/h1-6,12,20H,7-11,13H2
InChIKeyONMLQASIILCCCJ-UHFFFAOYSA-N
XLogP1.96
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110803186
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154693
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
2-(4-chlorophenoxy)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 1074719
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547312
2-(4-chlorophenoxy)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63308354
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110802789) is 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)Cc2cc[nH]c2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is ONMLQASIILCCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c19-15-1-3-16(4-2-15)25-13-18(24)22-9-7-21(8-10-22)17(23)11-14-5-6-20-12-14/h1-6,12,20H,7-11,13H2.
What are the key properties of 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 361.83 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110802789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).