1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone

C26H28N4O3 — CID 58347483

IUPAC1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone
SMILESO=C(Cc1cnccn1)N1CCN(C(=O)c2cccc(OCCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H28N4O3/c31-25(19-23-20-27-11-12-28-23)29-13-15-30(16-14-29)26(32)22-9-4-10-24(18-22)33-17-5-8-21-6-2-1-3-7-21/h1-4,6-7,9-12,18,20H,5,8,13-17,19H2
InChIKeyYONNHYVPHUGYML-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.02
Rot. Bonds8

About 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone

1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone (PubChem CID 58347483) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone.

Molecular Properties

Compound Name1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone
PubChem CID58347483
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone
SMILESO=C(Cc1cnccn1)N1CCN(C(=O)c2cccc(OCCCc3ccccc3)c2)CC1
InChIInChI=1S/C26H28N4O3/c31-25(19-23-20-27-11-12-28-23)29-13-15-30(16-14-29)26(32)22-9-4-10-24(18-22)33-17-5-8-21-6-2-1-3-7-21/h1-4,6-7,9-12,18,20H,5,8,13-17,19H2
InChIKeyYONNHYVPHUGYML-UHFFFAOYSA-N
XLogP3.02
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
3-[[3-[4-(2-pyridin-3-ylacetyl)piperazine-1-carbonyl]phenoxy]methyl]benzoic acid
CID 58347609
6-[2-oxo-2-[4-(3-phenylmethoxybenzoyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 58347519
1-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 58347743
oxalic acid;1-[4-[3-[2-(oxan-4-yl)ethoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 123342875
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347886
1-[4-[3-(cycloheptylmethoxy)benzoyl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347532
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
2-(4-chlorophenyl)-1-[4-(3-propoxybenzoyl)piperazin-1-yl]ethanone
CID 78891079
[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
3-[4-[2-[4-[3-(2-cyclohexylethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]phenyl]propanoic acid
CID 58347545

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone?
The IUPAC name of 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone (CID 58347483) is 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone.
What is the SMILES notation for 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone?
The canonical SMILES for 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone is O=C(Cc1cnccn1)N1CCN(C(=O)c2cccc(OCCCc3ccccc3)c2)CC1.
What is the InChIKey of 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone?
The InChIKey is YONNHYVPHUGYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c31-25(19-23-20-27-11-12-28-23)29-13-15-30(16-14-29)26(32)22-9-4-10-24(18-22)33-17-5-8-21-6-2-1-3-7-21/h1-4,6-7,9-12,18,20H,5,8,13-17,19H2.
What are the key properties of 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone?
1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone has a molecular weight of 444.54 g/mol, XLogP of 3.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3-phenylpropoxy)benzoyl]piperazin-1-yl]-2-pyrazin-2-ylethanone is sourced from PubChem (CID 58347483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).