N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide

C19H23N3O3 — CID 56951839

IUPACN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCCN1CCN(C2=C(N(C)C(C)=O)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C19H23N3O3/c1-4-21-9-11-22(12-10-21)17-16(20(3)13(2)23)18(24)14-7-5-6-8-15(14)19(17)25/h5-8H,4,9-12H2,1-3H3
InChIKeyMHHFMIJWTILWAQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.39
Rot. Bonds3

About N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide

N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (PubChem CID 56951839) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
PubChem CID56951839
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCCN1CCN(C2=C(N(C)C(C)=O)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C19H23N3O3/c1-4-21-9-11-22(12-10-21)17-16(20(3)13(2)23)18(24)14-7-5-6-8-15(14)19(17)25/h5-8H,4,9-12H2,1-3H3
InChIKeyMHHFMIJWTILWAQ-UHFFFAOYSA-N
XLogP1.39
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (CID 56951839) is N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is CCN1CCN(C2=C(N(C)C(C)=O)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The InChIKey is MHHFMIJWTILWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-4-21-9-11-22(12-10-21)17-16(20(3)13(2)23)18(24)14-7-5-6-8-15(14)19(17)25/h5-8H,4,9-12H2,1-3H3.
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide has a molecular weight of 341.41 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is sourced from PubChem (CID 56951839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).