ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate

C22H24N4O2 — CID 2952103

IUPACethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C22H24N4O2/c1-3-28-22(27)26-14-12-25(13-15-26)21-19-7-5-4-6-18(19)20(23-24-21)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3
InChIKeySBQCVPCGHZZSQZ-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.88
Rot. Bonds3

About ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate

ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate (PubChem CID 2952103) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate
PubChem CID2952103
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Nameethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1
InChIInChI=1S/C22H24N4O2/c1-3-28-22(27)26-14-12-25(13-15-26)21-19-7-5-4-6-18(19)20(23-24-21)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3
InChIKeySBQCVPCGHZZSQZ-UHFFFAOYSA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate (CID 2952103) is ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nnc(-c3ccc(C)cc3)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate?
The InChIKey is SBQCVPCGHZZSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-3-28-22(27)26-14-12-25(13-15-26)21-19-7-5-4-6-18(19)20(23-24-21)17-10-8-16(2)9-11-17/h4-11H,3,12-15H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate?
ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate has a molecular weight of 376.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-methylphenyl)phthalazin-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2952103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).