2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one

C23H25N3O3 — CID 4230025

IUPAC2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H25N3O3/c1-3-29-18-12-10-17(11-13-18)26-22(27)20-9-5-4-8-19(20)21(24-26)23(28)25-14-6-7-16(2)15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3
InChIKeyZNEDMOANKIMRNB-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.66
Rot. Bonds4

About 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one

2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one (PubChem CID 4230025) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one
PubChem CID4230025
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one
SMILESCCOc1ccc(-n2nc(C(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1
InChIInChI=1S/C23H25N3O3/c1-3-29-18-12-10-17(11-13-18)26-22(27)20-9-5-4-8-19(20)21(24-26)23(28)25-14-6-7-16(2)15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3
InChIKeyZNEDMOANKIMRNB-UHFFFAOYSA-N
XLogP3.66
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one (CID 4230025) is 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one is CCOc1ccc(-n2nc(C(=O)N3CCCC(C)C3)c3ccccc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one?
The InChIKey is ZNEDMOANKIMRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-3-29-18-12-10-17(11-13-18)26-22(27)20-9-5-4-8-19(20)21(24-26)23(28)25-14-6-7-16(2)15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one?
2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one has a molecular weight of 391.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)phthalazin-1-one is sourced from PubChem (CID 4230025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).