[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate

C23H26N2O4 — CID 108926770

IUPAC[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3cccc(C)c3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-17-5-3-6-19(15-17)9-10-22(27)24-11-13-25(14-12-24)23(28)20-7-4-8-21(16-20)29-18(2)26/h3-8,15-16H,9-14H2,1-2H3
InChIKeyCXUWIXJGXFZSPW-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.84
Rot. Bonds5

About [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate

[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926770) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID108926770
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3cccc(C)c3)CC2)c1
InChIInChI=1S/C23H26N2O4/c1-17-5-3-6-19(15-17)9-10-22(27)24-11-13-25(14-12-24)23(28)20-7-4-8-21(16-20)29-18(2)26/h3-8,15-16H,9-14H2,1-2H3
InChIKeyCXUWIXJGXFZSPW-UHFFFAOYSA-N
XLogP2.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(3-phenylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543536
[3-[4-[3-(4-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926777
[3-[[1-[3-(3-methylphenyl)propanoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927299
[3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926846
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-[3-(2-bromophenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926769
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926884
3-(3-methylphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798897
[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533244
1-[4-[3-[(3-methylphenyl)methoxy]benzoyl]piperazin-1-yl]ethanone
CID 34840464
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate (CID 108926770) is [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CCc3cccc(C)c3)CC2)c1.
What is the InChIKey of [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is CXUWIXJGXFZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-17-5-3-6-19(15-17)9-10-22(27)24-11-13-25(14-12-24)23(28)20-7-4-8-21(16-20)29-18(2)26/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate?
[3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 394.47 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-(3-methylphenyl)propanoyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).