[4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate

C22H27N3O5 — CID 163558984

IUPAC[4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCN(C(=O)CC(OC(N)=O)C3=CCCC=C3)CC2)cc1
InChIInChI=1S/C22H27N3O5/c1-16(26)29-19-9-7-18(8-10-19)24-11-13-25(14-12-24)21(27)15-20(30-22(23)28)17-5-3-2-4-6-17/h3,5-10,20H,2,4,11-15H2,1H3,(H2,23,28)
InChIKeyFPODFFZGIVBNEV-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.39
Rot. Bonds6

About [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate

[4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate (PubChem CID 163558984) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate
PubChem CID163558984
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(N2CCN(C(=O)CC(OC(N)=O)C3=CCCC=C3)CC2)cc1
InChIInChI=1S/C22H27N3O5/c1-16(26)29-19-9-7-18(8-10-19)24-11-13-25(14-12-24)21(27)15-20(30-22(23)28)17-5-3-2-4-6-17/h3,5-10,20H,2,4,11-15H2,1H3,(H2,23,28)
InChIKeyFPODFFZGIVBNEV-UHFFFAOYSA-N
XLogP2.39
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate?
The IUPAC name of [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate (CID 163558984) is [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate is CC(=O)Oc1ccc(N2CCN(C(=O)CC(OC(N)=O)C3=CCCC=C3)CC2)cc1.
What is the InChIKey of [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate?
The InChIKey is FPODFFZGIVBNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-16(26)29-19-9-7-18(8-10-19)24-11-13-25(14-12-24)21(27)15-20(30-22(23)28)17-5-3-2-4-6-17/h3,5-10,20H,2,4,11-15H2,1H3,(H2,23,28).
What are the key properties of [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate?
[4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate has a molecular weight of 413.47 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-carbamoyloxy-3-cyclohexa-1,5-dien-1-ylpropanoyl)piperazin-1-yl]phenyl] acetate is sourced from PubChem (CID 163558984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).