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

C19H22N2O3 — CID 624899

IUPACN-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O3/c1-13(22)20(2)16-17(21-11-7-3-4-8-12-21)19(24)15-10-6-5-9-14(15)18(16)23/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyHDXKFSSHTXIUAF-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.63
Rot. Bonds2

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

N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (PubChem CID 624899) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
PubChem CID624899
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC NameN-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide
SMILESCC(=O)N(C)C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H22N2O3/c1-13(22)20(2)16-17(21-11-7-3-4-8-12-21)19(24)15-10-6-5-9-14(15)18(16)23/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3
InChIKeyHDXKFSSHTXIUAF-UHFFFAOYSA-N
XLogP2.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.63
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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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-(Ethylamino)naphthalene-1,4-dione
CID 312577
2-(Propylamino)naphthalene-1,4-dione
CID 349505
N-butanoyl-N-(3-chloro-1,4-dioxonaphthalen-2-yl)butanamide
CID 389899
1,4-Naphthoquinone, 2-diethylamino-
CID 26687
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
4,6-Dimethyl-2-oxo-1-(2-oxo-2-phenylethyl)-1,2-dihydropyridine-3-carbonitrile
CID 661684
N-(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)-N-methylacetamide
CID 2870755
2,3-Di(piperidin-1-yl)naphthalene-1,4-dione
CID 419648

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The IUPAC name of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide (CID 624899) is N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The canonical SMILES for N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is CC(=O)N(C)C1=C(N2CCCCCC2)C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
The InChIKey is HDXKFSSHTXIUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13(22)20(2)16-17(21-11-7-3-4-8-12-21)19(24)15-10-6-5-9-14(15)18(16)23/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide?
N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide has a molecular weight of 326.40 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide is sourced from PubChem (CID 624899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).