1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone

C22H25ClN2O3 — CID 46703805

IUPAC1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCCN1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O3/c1-17(26)20-5-2-3-6-21(20)28-16-4-11-24-12-14-25(15-13-24)22(27)18-7-9-19(23)10-8-18/h2-3,5-10H,4,11-16H2,1H3
InChIKeyRZQPXRJVWMQRCR-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.77
Rot. Bonds7

About 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone

1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone (PubChem CID 46703805) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone
PubChem CID46703805
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCCN1CCN(C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClN2O3/c1-17(26)20-5-2-3-6-21(20)28-16-4-11-24-12-14-25(15-13-24)22(27)18-7-9-19(23)10-8-18/h2-3,5-10H,4,11-16H2,1H3
InChIKeyRZQPXRJVWMQRCR-UHFFFAOYSA-N
XLogP3.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone (CID 46703805) is 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCCN1CCN(C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone?
The InChIKey is RZQPXRJVWMQRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-17(26)20-5-2-3-6-21(20)28-16-4-11-24-12-14-25(15-13-24)22(27)18-7-9-19(23)10-8-18/h2-3,5-10H,4,11-16H2,1H3.
What are the key properties of 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone?
1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 400.91 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[4-(4-chlorobenzoyl)piperazin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 46703805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).