1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one

C23H34N2O3 — CID 178062693

IUPAC1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one
SMILESC=C(C)c1ccc(N2CCN(C(=O)CCOCC)CC2)cc1C(=O)C(C)CC
InChIInChI=1S/C23H34N2O3/c1-6-18(5)23(27)21-16-19(8-9-20(21)17(3)4)24-11-13-25(14-12-24)22(26)10-15-28-7-2/h8-9,16,18H,3,6-7,10-15H2,1-2,4-5H3
InChIKeyNDIAALDMMMQYJY-UHFFFAOYSA-N
MW386.54 g/mol
LogP4.02
Rot. Bonds9

About 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one

1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one (PubChem CID 178062693) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one
PubChem CID178062693
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one
SMILESC=C(C)c1ccc(N2CCN(C(=O)CCOCC)CC2)cc1C(=O)C(C)CC
InChIInChI=1S/C23H34N2O3/c1-6-18(5)23(27)21-16-19(8-9-20(21)17(3)4)24-11-13-25(14-12-24)22(26)10-15-28-7-2/h8-9,16,18H,3,6-7,10-15H2,1-2,4-5H3
InChIKeyNDIAALDMMMQYJY-UHFFFAOYSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one?
The IUPAC name of 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one (CID 178062693) is 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one?
The canonical SMILES for 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one is C=C(C)c1ccc(N2CCN(C(=O)CCOCC)CC2)cc1C(=O)C(C)CC.
What is the InChIKey of 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one?
The InChIKey is NDIAALDMMMQYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-6-18(5)23(27)21-16-19(8-9-20(21)17(3)4)24-11-13-25(14-12-24)22(26)10-15-28-7-2/h8-9,16,18H,3,6-7,10-15H2,1-2,4-5H3.
What are the key properties of 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one?
1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one has a molecular weight of 386.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-ethoxypropanoyl)piperazin-1-yl]-2-prop-1-en-2-ylphenyl]-2-methylbutan-1-one is sourced from PubChem (CID 178062693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).