[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate

C27H37N3O4 — CID 139690589

IUPAC[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Nc1ccccc1N1CCN(CCCCOc2cc(C)c(OC(C)=O)c(C)c2C)CC1
InChIInChI=1S/C27H37N3O4/c1-19-18-26(20(2)21(3)27(19)34-23(5)32)33-17-9-8-12-29-13-15-30(16-14-29)25-11-7-6-10-24(25)28-22(4)31/h6-7,10-11,18H,8-9,12-17H2,1-5H3,(H,28,31)
InChIKeySXFIDKFUEDVSKU-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.48
Rot. Bonds9

About [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate

[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate (PubChem CID 139690589) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate.

Molecular Properties

Compound Name[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate
PubChem CID139690589
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate
SMILESCC(=O)Nc1ccccc1N1CCN(CCCCOc2cc(C)c(OC(C)=O)c(C)c2C)CC1
InChIInChI=1S/C27H37N3O4/c1-19-18-26(20(2)21(3)27(19)34-23(5)32)33-17-9-8-12-29-13-15-30(16-14-29)25-11-7-6-10-24(25)28-22(4)31/h6-7,10-11,18H,8-9,12-17H2,1-5H3,(H,28,31)
InChIKeySXFIDKFUEDVSKU-UHFFFAOYSA-N
XLogP4.48
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2,3,6-trimethyl-4-(4-piperazin-1-ylbutoxy)phenyl] acetate
CID 139690584
ethyl 2-[4-[4-(4-acetyloxyphenoxy)butyl]piperazin-1-yl]benzoate
CID 139690631
N-[2-[2-hydroxy-3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 57259350
N-[2-[4-(2-acetamidophenoxy)butoxy]phenyl]acetamide
CID 3708150
N'-(2,3-dimethylphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389708
N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 91937741
N-[3-methyl-6-[4-(4-naphthalen-1-ylpiperazin-1-yl)butoxy]-2-pyridinyl]butanamide
CID 143300656
N-[2-[10-(2-acetamidophenoxy)decoxy]phenyl]acetamide
CID 4569719
methyl 4-hydroxy-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]benzoate
CID 139690579
(E)-3-(4-butoxy-3-methoxyphenyl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 46534246
1-[2-[6-(aziridin-1-yl)hexoxy]phenyl]ethanone
CID 167050597
4-ethoxy-3-methyl-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]benzamide
CID 86938276

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate?
The IUPAC name of [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate (CID 139690589) is [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate.
What is the SMILES notation for [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate?
The canonical SMILES for [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate is CC(=O)Nc1ccccc1N1CCN(CCCCOc2cc(C)c(OC(C)=O)c(C)c2C)CC1.
What is the InChIKey of [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate?
The InChIKey is SXFIDKFUEDVSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-19-18-26(20(2)21(3)27(19)34-23(5)32)33-17-9-8-12-29-13-15-30(16-14-29)25-11-7-6-10-24(25)28-22(4)31/h6-7,10-11,18H,8-9,12-17H2,1-5H3,(H,28,31).
What are the key properties of [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate?
[4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate has a molecular weight of 467.61 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-acetamidophenyl)piperazin-1-yl]butoxy]-2,3,6-trimethylphenyl] acetate is sourced from PubChem (CID 139690589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).