3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one

C23H24N2O4 — CID 17088131

IUPAC3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)cc2c1
InChIInChI=1S/C23H24N2O4/c1-2-28-19-8-9-21-18(14-19)15-20(23(27)29-21)22(26)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13,16H2,1H3
InChIKeyZONXYHSJGATZKZ-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.15
Rot. Bonds5

About 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one

3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one (PubChem CID 17088131) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one.

Molecular Properties

Compound Name3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one
PubChem CID17088131
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one
SMILESCCOc1ccc2oc(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)cc2c1
InChIInChI=1S/C23H24N2O4/c1-2-28-19-8-9-21-18(14-19)15-20(23(27)29-21)22(26)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13,16H2,1H3
InChIKeyZONXYHSJGATZKZ-UHFFFAOYSA-N
XLogP3.15
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxy-1-methylquinolin-4-one
CID 30133996
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
6-methoxy-3-[4-(2-methylprop-2-enyl)piperazine-1-carbonyl]chromen-2-one
CID 6456871
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 2878210
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-phenylmethanone;oxalic acid
CID 17366016
N-methyl-2-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 171914495
(4-benzylpiperazin-1-yl)-[2-[[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazol-4-yl]methanone
CID 42856321
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
3-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 171385899
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-methoxy-1-benzofuran-2-yl)prop-2-en-1-one
CID 10339491
(4-benzylpiperazin-1-yl)-(6-ethoxypyrimidin-4-yl)methanone
CID 121167503

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one?
The IUPAC name of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one (CID 17088131) is 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one.
What is the SMILES notation for 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one?
The canonical SMILES for 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one is CCOc1ccc2oc(=O)c(C(=O)N3CCN(Cc4ccccc4)CC3)cc2c1.
What is the InChIKey of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one?
The InChIKey is ZONXYHSJGATZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-28-19-8-9-21-18(14-19)15-20(23(27)29-21)22(26)25-12-10-24(11-13-25)16-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13,16H2,1H3.
What are the key properties of 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one?
3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one has a molecular weight of 392.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperazine-1-carbonyl)-6-ethoxychromen-2-one is sourced from PubChem (CID 17088131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).