4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one

C21H22N4O2 — CID 2419861

IUPAC4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one
SMILESCCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C21H22N4O2/c1-2-23-12-14-24(15-13-23)21(27)19-17-10-6-7-11-18(17)20(26)25(22-19)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyQTKBQITVJCNUCW-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.16
Rot. Bonds3

About 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one

4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one (PubChem CID 2419861) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one.

Molecular Properties

Compound Name4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one
PubChem CID2419861
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one
SMILESCCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C21H22N4O2/c1-2-23-12-14-24(15-13-23)21(27)19-17-10-6-7-11-18(17)20(26)25(22-19)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3
InChIKeyQTKBQITVJCNUCW-UHFFFAOYSA-N
XLogP2.16
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one?
The IUPAC name of 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one (CID 2419861) is 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one.
What is the SMILES notation for 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one?
The canonical SMILES for 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one is CCN1CCN(C(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one?
The InChIKey is QTKBQITVJCNUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-2-23-12-14-24(15-13-23)21(27)19-17-10-6-7-11-18(17)20(26)25(22-19)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3.
What are the key properties of 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one?
4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one has a molecular weight of 362.43 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazine-1-carbonyl)-2-phenylphthalazin-1-one is sourced from PubChem (CID 2419861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).