2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione

C19H18N2O4 — CID 1382508

IUPAC2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
SMILESCc1oc2c(c1C(=O)N1CCN(C)CC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c1-11-14(19(24)21-9-7-20(2)8-10-21)15-16(22)12-5-3-4-6-13(12)17(23)18(15)25-11/h3-6H,7-10H2,1-2H3
InChIKeyZXQQHDJETQMAEP-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.75
Rot. Bonds1

About 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione

2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione (PubChem CID 1382508) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
PubChem CID1382508
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione
SMILESCc1oc2c(c1C(=O)N1CCN(C)CC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4/c1-11-14(19(24)21-9-7-20(2)8-10-21)15-16(22)12-5-3-4-6-13(12)17(23)18(15)25-11/h3-6H,7-10H2,1-2H3
InChIKeyZXQQHDJETQMAEP-UHFFFAOYSA-N
XLogP1.75
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-(4-methylpiperidine-1-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382506
1-(4,9-Diketo-2-methyl-benzo[f]benzofuran-3-carbonyl)isonipecotic acid ethyl ester
CID 1179668
STAT3 inhibitor 8q
CID 137321152
N-(tert-butyl)(2-methyl-4,9-dioxonaphtho[2,3-b]furan-3-yl)carboxamide
CID 701359
N-isopentyl-2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 701360
2-Methyl-3-(morpholine-4-carbonyl)benzo[f]benzofuran-4,9-quinone
CID 1382504
2-methyl-N-(3-morpholin-4-ylpropyl)-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 1631709
2-methyl-4,9-dioxo-N-(3-pyrrolidin-1-ylpropyl)benzo[f][1]benzofuran-3-carboxamide
CID 145362855
N-[2-(diethylamino)ethyl]-2-methyl-4,9-dioxo-4H,9H-naphtho[2,3-b]furan-3-carboxamide
CID 1631707
N-[(4-methoxyphenyl)methyl]-2-methyl-4,9-dioxo-3-benzo[f]benzofurancarboxamide
CID 2142305
2-methyl-4,9-dioxo-N-(tetrahydrofuran-2-ylmethyl)-4,9-dihydronaphtho[2,3-b]furan-3-carboxamide
CID 4059376
Ethyl 1-[(2-methyl-4,9-dioxo-4,9-dihydronaphtho[2,3-b]furan-3-yl)carbonyl]piperidine-3-carboxylate
CID 4102620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione (CID 1382508) is 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione is Cc1oc2c(c1C(=O)N1CCN(C)CC1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
The InChIKey is ZXQQHDJETQMAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11-14(19(24)21-9-7-20(2)8-10-21)15-16(22)12-5-3-4-6-13(12)17(23)18(15)25-11/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione?
2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione has a molecular weight of 338.36 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methylpiperazine-1-carbonyl)benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 1382508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).