1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one

C23H27ClN2O4 — CID 108535916

IUPAC1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O4/c1-18(30-21-11-9-19(24)10-12-21)23(28)26-15-13-25(14-16-26)22(27)8-5-17-29-20-6-3-2-4-7-20/h2-4,6-7,9-12,18H,5,8,13-17H2,1H3
InChIKeyIWHWMYUPCUWNQC-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.64
Rot. Bonds8

About 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one

1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one (PubChem CID 108535916) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
PubChem CID108535916
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one
SMILESCC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1
InChIInChI=1S/C23H27ClN2O4/c1-18(30-21-11-9-19(24)10-12-21)23(28)26-15-13-25(14-16-26)22(27)8-5-17-29-20-6-3-2-4-7-20/h2-4,6-7,9-12,18H,5,8,13-17H2,1H3
InChIKeyIWHWMYUPCUWNQC-UHFFFAOYSA-N
XLogP3.64
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(4-hydroxyphenoxy)propanoyl]piperazin-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108534659
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546992
3-methyl-1-[4-(4-phenoxybutanoyl)piperazin-1-yl]butan-1-one
CID 110800810
2-(4-chlorophenoxy)-1-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535954
2-(4-hydroxyphenoxy)-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 108534685
1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534693
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-(4-chlorophenoxy)-1-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propan-1-one
CID 108568868
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536062
2-ethyl-1-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547004
2-(4-chlorophenoxy)-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 108535922
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-3-phenoxypropan-1-one
CID 108547297

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The IUPAC name of 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one (CID 108535916) is 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one.
What is the SMILES notation for 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The canonical SMILES for 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one is CC(Oc1ccc(Cl)cc1)C(=O)N1CCN(C(=O)CCCOc2ccccc2)CC1.
What is the InChIKey of 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
The InChIKey is IWHWMYUPCUWNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-18(30-21-11-9-19(24)10-12-21)23(28)26-15-13-25(14-16-26)22(27)8-5-17-29-20-6-3-2-4-7-20/h2-4,6-7,9-12,18H,5,8,13-17H2,1H3.
What are the key properties of 1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one?
1-[4-[2-(4-chlorophenoxy)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one has a molecular weight of 430.93 g/mol, XLogP of 3.64, 8 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)propanoyl]piperazin-1-yl]-4-phenoxybutan-1-one is sourced from PubChem (CID 108535916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).