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

C24H32N2O3 — CID 7428494

IUPAC(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-18(29-22-10-6-19(7-11-22)24(2,3)4)23(27)26-16-14-25(15-17-26)20-8-12-21(28-5)13-9-20/h6-13,18H,14-17H2,1-5H3/t18-/m0/s1
InChIKeyZLAIJVDLTWZZRR-SFHVURJKSA-N
MW396.53 g/mol
LogP4.11
Rot. Bonds5

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

(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 7428494) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID7428494
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C24H32N2O3/c1-18(29-22-10-6-19(7-11-22)24(2,3)4)23(27)26-16-14-25(15-17-26)20-8-12-21(28-5)13-9-20/h6-13,18H,14-17H2,1-5H3/t18-/m0/s1
InChIKeyZLAIJVDLTWZZRR-SFHVURJKSA-N
XLogP4.11
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.11
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

2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132663670
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
(2R)-2-(4-tert-butylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 27041686
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(2-methylphenoxy)propan-1-one
CID 4039169
(2S)-2-(4-methoxyphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 41479279
tert-butyl 4-[2-(4-methoxyphenoxy)propanoyl]piperazine-1-carboxylate
CID 51331914
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
2-(3,5-dimethoxyphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 17395855
(2S)-2-(2-ethylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 92646949
4-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperazine-1-carbaldehyde
CID 925146
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 27195534
(4-tert-butylphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077721

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 7428494) is (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccc(N2CCN(C(=O)[C@H](C)Oc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZLAIJVDLTWZZRR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-18(29-22-10-6-19(7-11-22)24(2,3)4)23(27)26-16-14-25(15-17-26)20-8-12-21(28-5)13-9-20/h6-13,18H,14-17H2,1-5H3/t18-/m0/s1.
What are the key properties of (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one?
(2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 396.53 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-tert-butylphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 7428494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).