3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one

C23H24N2O3 — CID 5308733

IUPAC3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
SMILESCCN1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H24N2O3/c1-3-24-12-14-25(15-13-24)22(26)21-20(17-10-8-16(2)9-11-17)18-6-4-5-7-19(18)23(27)28-21/h4-11H,3,12-15H2,1-2H3
InChIKeyVTGLAYMHJDZOFO-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.55
Rot. Bonds3

About 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one

3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one (PubChem CID 5308733) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one.

Molecular Properties

Compound Name3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
PubChem CID5308733
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one
SMILESCCN1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H24N2O3/c1-3-24-12-14-25(15-13-24)22(26)21-20(17-10-8-16(2)9-11-17)18-6-4-5-7-19(18)23(27)28-21/h4-11H,3,12-15H2,1-2H3
InChIKeyVTGLAYMHJDZOFO-UHFFFAOYSA-N
XLogP3.55
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-Morpholin-4-yl-2-oxoethyl) 2,4-dimethylbenzoate
CID 2347986
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 4073358
N,N-dibutyl-1-oxo-1H-isochromene-3-carboxamide
CID 1742617
3-(morpholin-4-ylcarbonyl)-4-phenyl-1H-isochromen-1-one
CID 3243262
3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1H-isochromen-1-one
CID 3243372
3-(4-Hydroxypiperidine-1-carbonyl)-4-phenylisochromen-1-one
CID 5307372
N-benzyl-N-butyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 15990734
(2-Morpholin-4-yl-2-oxoethyl) 2-benzylbenzoate
CID 2333953
N-benzyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4062776
N-isopropyl-4-(4-methylphenyl)-1-oxo-1H-isochromene-3-carboxamide
CID 4660203
Ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
CID 5308894
3-(4-Cyclohexylpiperazine-1-carbonyl)-4-phenyl-1H-isochromen-1-one
CID 5309061

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
The IUPAC name of 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one (CID 5308733) is 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one.
What is the SMILES notation for 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
The canonical SMILES for 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one is CCN1CCN(C(=O)c2oc(=O)c3ccccc3c2-c2ccc(C)cc2)CC1.
What is the InChIKey of 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
The InChIKey is VTGLAYMHJDZOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3/c1-3-24-12-14-25(15-13-24)22(26)21-20(17-10-8-16(2)9-11-17)18-6-4-5-7-19(18)23(27)28-21/h4-11H,3,12-15H2,1-2H3.
What are the key properties of 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one?
3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one has a molecular weight of 376.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylpiperazine-1-carbonyl)-4-(4-methylphenyl)isochromen-1-one is sourced from PubChem (CID 5308733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).