4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

C18H30N4O — CID 66965540

IUPAC4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCC(C)N1CCN(CCc2n[nH]c(=O)c3c2CCCC3)CC1
InChIInChI=1S/C18H30N4O/c1-3-14(2)22-12-10-21(11-13-22)9-8-17-15-6-4-5-7-16(15)18(23)20-19-17/h14H,3-13H2,1-2H3,(H,20,23)
InChIKeyYPARUJCEVXLVJD-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.61
Rot. Bonds5

About 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one

4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (PubChem CID 66965540) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
PubChem CID66965540
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one
SMILESCCC(C)N1CCN(CCc2n[nH]c(=O)c3c2CCCC3)CC1
InChIInChI=1S/C18H30N4O/c1-3-14(2)22-12-10-21(11-13-22)9-8-17-15-6-4-5-7-16(15)18(23)20-19-17/h14H,3-13H2,1-2H3,(H,20,23)
InChIKeyYPARUJCEVXLVJD-UHFFFAOYSA-N
XLogP1.61
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The IUPAC name of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one (CID 66965540) is 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one.
What is the SMILES notation for 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The canonical SMILES for 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is CCC(C)N1CCN(CCc2n[nH]c(=O)c3c2CCCC3)CC1.
What is the InChIKey of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
The InChIKey is YPARUJCEVXLVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-3-14(2)22-12-10-21(11-13-22)9-8-17-15-6-4-5-7-16(15)18(23)20-19-17/h14H,3-13H2,1-2H3,(H,20,23).
What are the key properties of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one?
4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one has a molecular weight of 318.47 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butan-2-ylpiperazin-1-yl)ethyl]-5,6,7,8-tetrahydro-2H-phthalazin-1-one is sourced from PubChem (CID 66965540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).