[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate

C20H26N2O4 — CID 108926802

IUPAC[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)/C=C/C(C)(C)C)CC2)c1
InChIInChI=1S/C20H26N2O4/c1-15(23)26-17-7-5-6-16(14-17)19(25)22-12-10-21(11-13-22)18(24)8-9-20(2,3)4/h5-9,14H,10-13H2,1-4H3/b9-8+
InChIKeyRIQYCZHQIAWPRI-CMDGGOBGSA-N
MW358.44 g/mol
LogP2.50
Rot. Bonds3

About [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate

[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926802) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
PubChem CID108926802
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCN(C(=O)/C=C/C(C)(C)C)CC2)c1
InChIInChI=1S/C20H26N2O4/c1-15(23)26-17-7-5-6-16(14-17)19(25)22-12-10-21(11-13-22)18(24)8-9-20(2,3)4/h5-9,14H,10-13H2,1-4H3/b9-8+
InChIKeyRIQYCZHQIAWPRI-CMDGGOBGSA-N
XLogP2.50
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926900
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782
[3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926884
[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926879
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-(3,5-dimethoxybenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533189
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(2-iodobenzoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108926732
[3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl] acetate
CID 57224433

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate (CID 108926802) is [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)/C=C/C(C)(C)C)CC2)c1.
What is the InChIKey of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
The InChIKey is RIQYCZHQIAWPRI-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-15(23)26-17-7-5-6-16(14-17)19(25)22-12-10-21(11-13-22)18(24)8-9-20(2,3)4/h5-9,14H,10-13H2,1-4H3/b9-8+.
What are the key properties of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate?
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 358.44 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).