3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one

C21H32N2O4 — CID 47080708

IUPAC3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)CCOCC(C)C)CC2)cc1
InChIInChI=1S/C21H32N2O4/c1-17(2)16-27-15-10-21(25)23-13-11-22(12-14-23)20(24)9-6-18-4-7-19(26-3)8-5-18/h4-5,7-8,17H,6,9-16H2,1-3H3
InChIKeyUEDFKOVCORRXEH-UHFFFAOYSA-N
MW376.50 g/mol
LogP2.36
Rot. Bonds9

About 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one

3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one (PubChem CID 47080708) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one
PubChem CID47080708
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCN(C(=O)CCOCC(C)C)CC2)cc1
InChIInChI=1S/C21H32N2O4/c1-17(2)16-27-15-10-21(25)23-13-11-22(12-14-23)20(24)9-6-18-4-7-19(26-3)8-5-18/h4-5,7-8,17H,6,9-16H2,1-3H3
InChIKeyUEDFKOVCORRXEH-UHFFFAOYSA-N
XLogP2.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-[4-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55689789
2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]acetic acid
CID 119134967
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110346884
(2R)-N-tert-butyl-2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]propanamide
CID 52507184
3-(4-methoxyphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 25236883
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
3-methoxy-1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108534028
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 48873820
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709767

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one (CID 47080708) is 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one is COc1ccc(CCC(=O)N2CCN(C(=O)CCOCC(C)C)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one?
The InChIKey is UEDFKOVCORRXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-17(2)16-27-15-10-21(25)23-13-11-22(12-14-23)20(24)9-6-18-4-7-19(26-3)8-5-18/h4-5,7-8,17H,6,9-16H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one?
3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 2.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-[3-(2-methylpropoxy)propanoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 47080708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).