N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide

C18H21N3O3 — CID 56951830

IUPACN-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)N(C)C1=C(N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21N3O3/c1-12(22)20(3)15-16(21-10-8-19(2)9-11-21)18(24)14-7-5-4-6-13(14)17(15)23/h4-7H,8-11H2,1-3H3
InChIKeyVIQVDFDJMHSPHO-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.00
Rot. Bonds2

About N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide

N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide (PubChem CID 56951830) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide
PubChem CID56951830
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide
SMILESCC(=O)N(C)C1=C(N2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H21N3O3/c1-12(22)20(3)15-16(21-10-8-19(2)9-11-21)18(24)14-7-5-4-6-13(14)17(15)23/h4-7H,8-11H2,1-3H3
InChIKeyVIQVDFDJMHSPHO-UHFFFAOYSA-N
XLogP1.00
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.00
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-Dimethylamino-1,4-naphthoquinone
CID 16870
N-methyl-N-[3-(4-morpholinyl)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]acetamide
CID 2870836
N-(3-chloro-1,4-dioxonaphthalen-2-yl)-N-cyclohexylacetamide
CID 282594
2-((3-(4-Methyl-1-piperazinyl)propyl)amino)-1,4-naphthalenedione
CID 38058
1,4-Naphthoquinone, 2-diethylamino-
CID 26687
2-Chloro-3-piperidino-1,4-naphthoquinone
CID 707759
2-Aziridin-1-YL-(1,4)naphthoquinone
CID 4616045
N-isopropyl-N-[3-(methylamino)-1,4-dioxo-1,4-dihydro-2-naphthalenyl]propanamide
CID 5165162
2-(2-oxopyridin-1(2H)-yl)-1-phenyl-3-(piperidin-1-yl)propane-1,3-dione
CID 3160493
N-(3-(Hexahydro-1H-azepin-1-yl)-1,4-dihydro-1,4-dioxo-2-naphthalenyl)-N-methylacetamide
CID 624899
N-(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)-N-methylacetamide
CID 2870755
2-Chloro-3-(4-methylpiperazin-1-yl)naphthalene-1,4-dione
CID 237102

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide?
The IUPAC name of N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide (CID 56951830) is N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide.
What is the SMILES notation for N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide?
The canonical SMILES for N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide is CC(=O)N(C)C1=C(N2CCN(C)CC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide?
The InChIKey is VIQVDFDJMHSPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-12(22)20(3)15-16(21-10-8-19(2)9-11-21)18(24)14-7-5-4-6-13(14)17(15)23/h4-7H,8-11H2,1-3H3.
What are the key properties of N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide?
N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide has a molecular weight of 327.38 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-(4-methylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]acetamide is sourced from PubChem (CID 56951830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).