1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine

C24H29ClN4O2 — CID 144805459

IUPAC1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine
SMILESCCN1CCN(CCOc2cc3c(Cl)nnc(Cc4ccccc4)c3cc2OC)CC1
InChIInChI=1S/C24H29ClN4O2/c1-3-28-9-11-29(12-10-28)13-14-31-23-17-20-19(16-22(23)30-2)21(26-27-24(20)25)15-18-7-5-4-6-8-18/h4-8,16-17H,3,9-15H2,1-2H3
InChIKeyHKTJPHTZVSIIIM-UHFFFAOYSA-N
MW440.98 g/mol
LogP3.90
Rot. Bonds8

About 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine

1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine (PubChem CID 144805459) has the molecular formula C24H29ClN4O2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine.

Molecular Properties

Compound Name1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine
PubChem CID144805459
Molecular FormulaC24H29ClN4O2
Molecular Weight440.98 g/mol
Exact Mass440.20
IUPAC Name1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine
SMILESCCN1CCN(CCOc2cc3c(Cl)nnc(Cc4ccccc4)c3cc2OC)CC1
InChIInChI=1S/C24H29ClN4O2/c1-3-28-9-11-29(12-10-28)13-14-31-23-17-20-19(16-22(23)30-2)21(26-27-24(20)25)15-18-7-5-4-6-8-18/h4-8,16-17H,3,9-15H2,1-2H3
InChIKeyHKTJPHTZVSIIIM-UHFFFAOYSA-N
XLogP3.90
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine?
The IUPAC name of 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine (CID 144805459) is 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine.
What is the SMILES notation for 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine?
The canonical SMILES for 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine is CCN1CCN(CCOc2cc3c(Cl)nnc(Cc4ccccc4)c3cc2OC)CC1.
What is the InChIKey of 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine?
The InChIKey is HKTJPHTZVSIIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O2/c1-3-28-9-11-29(12-10-28)13-14-31-23-17-20-19(16-22(23)30-2)21(26-27-24(20)25)15-18-7-5-4-6-8-18/h4-8,16-17H,3,9-15H2,1-2H3.
What are the key properties of 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine?
1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine has a molecular weight of 440.98 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-6-[2-(4-ethylpiperazin-1-yl)ethoxy]-7-methoxyphthalazine is sourced from PubChem (CID 144805459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).