4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one

C25H32N2O3 — CID 108569182

IUPAC4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C25H32N2O3/c1-19(2)21-10-12-22(13-11-21)25(29)27-16-14-26(15-17-27)24(28)9-6-18-30-23-8-5-4-7-20(23)3/h4-5,7-8,10-13,19H,6,9,14-18H2,1-3H3
InChIKeyMOOLZFFVBCCVGU-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.26
Rot. Bonds7

About 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one

4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one (PubChem CID 108569182) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
PubChem CID108569182
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one
SMILESCc1ccccc1OCCCC(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C25H32N2O3/c1-19(2)21-10-12-22(13-11-21)25(29)27-16-14-26(15-17-27)24(28)9-6-18-30-23-8-5-4-7-20(23)3/h4-5,7-8,10-13,19H,6,9,14-18H2,1-3H3
InChIKeyMOOLZFFVBCCVGU-UHFFFAOYSA-N
XLogP4.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108544019
4-[4-[3-(2-methylphenoxy)propanoyl]piperazine-1-carbonyl]benzoic acid
CID 4739974
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108547102
3-phenoxy-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]propan-1-one
CID 108569450
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
4-(2-methylphenoxy)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403750
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
4-(2-methylphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547065

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one (CID 108569182) is 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one is Cc1ccccc1OCCCC(=O)N1CCN(C(=O)c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one?
The InChIKey is MOOLZFFVBCCVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19(2)21-10-12-22(13-11-21)25(29)27-16-14-26(15-17-27)24(28)9-6-18-30-23-8-5-4-7-20(23)3/h4-5,7-8,10-13,19H,6,9,14-18H2,1-3H3.
What are the key properties of 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one?
4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one has a molecular weight of 408.54 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108569182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).