2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

C25H34N2O3 — CID 132663670

IUPAC2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H34N2O3/c1-6-23(30-22-11-7-19(8-12-22)25(2,3)4)24(28)27-17-15-26(16-18-27)20-9-13-21(29-5)14-10-20/h7-14,23H,6,15-18H2,1-5H3
InChIKeyZNSMGSZBVKFBGE-UHFFFAOYSA-N
MW410.56 g/mol
LogP4.50
Rot. Bonds6

About 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one

2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 132663670) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID132663670
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
SMILESCCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C25H34N2O3/c1-6-23(30-22-11-7-19(8-12-22)25(2,3)4)24(28)27-17-15-26(16-18-27)20-9-13-21(29-5)14-10-20/h7-14,23H,6,15-18H2,1-5H3
InChIKeyZNSMGSZBVKFBGE-UHFFFAOYSA-N
XLogP4.50
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 7428494
(2S)-2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 94027693
2-(4-methylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 44782482
(2R)-2-(4-ethylphenoxy)-1-(4-phenylpiperazin-1-yl)butan-1-one
CID 99132960
2-ethyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 17217120
(2S)-2-(4-tert-butylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507876
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
(2S)-2-phenoxy-1-[4-[(2S)-2-phenoxybutanoyl]piperazin-1-yl]butan-1-one
CID 7302330
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylpentan-1-one
CID 55334269
(4-tert-butylphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077721
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-2-naphthalen-2-yloxybutan-1-one
CID 30388193
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 113198091

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one (CID 132663670) is 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is CCC(Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is ZNSMGSZBVKFBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-6-23(30-22-11-7-19(8-12-22)25(2,3)4)24(28)27-17-15-26(16-18-27)20-9-13-21(29-5)14-10-20/h7-14,23H,6,15-18H2,1-5H3.
What are the key properties of 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one?
2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 410.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 132663670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).