1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one

C23H31N3O2 — CID 113078847

IUPAC1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one
SMILESCCN(CC)c1ccc(N2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-3-24(4-2)20-10-12-21(13-11-20)25-15-17-26(18-16-25)23(27)14-19-28-22-8-6-5-7-9-22/h5-13H,3-4,14-19H2,1-2H3
InChIKeySBTSNKPOPRDHHD-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.65
Rot. Bonds8

About 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one

1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one (PubChem CID 113078847) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one
PubChem CID113078847
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one
SMILESCCN(CC)c1ccc(N2CCN(C(=O)CCOc3ccccc3)CC2)cc1
InChIInChI=1S/C23H31N3O2/c1-3-24(4-2)20-10-12-21(13-11-20)25-15-17-26(18-16-25)23(27)14-19-28-22-8-6-5-7-9-22/h5-13H,3-4,14-19H2,1-2H3
InChIKeySBTSNKPOPRDHHD-UHFFFAOYSA-N
XLogP3.65
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
CID 4740871
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 113078845
3-phenoxy-1-[4-(4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one
CID 113076206
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]pentan-1-one
CID 113078817
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
4-phenoxy-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 2290599
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
2-[4-(diethylamino)anilino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 109002161
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one (CID 113078847) is 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one is CCN(CC)c1ccc(N2CCN(C(=O)CCOc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is SBTSNKPOPRDHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-3-24(4-2)20-10-12-21(13-11-20)25-15-17-26(18-16-25)23(27)14-19-28-22-8-6-5-7-9-22/h5-13H,3-4,14-19H2,1-2H3.
What are the key properties of 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one?
1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 381.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(diethylamino)phenyl]piperazin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 113078847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).