2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione

C20H24N2O3 — CID 10783356

IUPAC2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione
SMILESCC1=C(CCCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O3/c1-14-15(20(25)17-7-4-3-6-16(17)19(14)24)8-5-9-18(23)22-12-10-21(2)11-13-22/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyGGEHMURTRHZARM-UHFFFAOYSA-N
MW340.42 g/mol
LogP2.33
Rot. Bonds4

About 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione

2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione (PubChem CID 10783356) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione
PubChem CID10783356
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione
SMILESCC1=C(CCCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H24N2O3/c1-14-15(20(25)17-7-4-3-6-16(17)19(14)24)8-5-9-18(23)22-12-10-21(2)11-13-22/h3-4,6-7H,5,8-13H2,1-2H3
InChIKeyGGEHMURTRHZARM-UHFFFAOYSA-N
XLogP2.33
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione?
The IUPAC name of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione (CID 10783356) is 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione?
The canonical SMILES for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione is CC1=C(CCCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione?
The InChIKey is GGEHMURTRHZARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-15(20(25)17-7-4-3-6-16(17)19(14)24)8-5-9-18(23)22-12-10-21(2)11-13-22/h3-4,6-7H,5,8-13H2,1-2H3.
What are the key properties of 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione?
2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione has a molecular weight of 340.42 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]naphthalene-1,4-dione is sourced from PubChem (CID 10783356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).