(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide

C19H21NO4 — CID 71618577

IUPAC(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
SMILESCCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N(C)C
InChIInChI=1S/C19H21NO4/c1-5-8-12(19(23)20(2)3)11-15-16(21)13-9-6-7-10-14(13)17(22)18(15)24-4/h6-7,9-11H,5,8H2,1-4H3/b12-11+
InChIKeyGMCKRWAXPUGZQH-VAWYXSNFSA-N
MW327.38 g/mol
LogP2.78
Rot. Bonds5

About (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide

(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide (PubChem CID 71618577) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
PubChem CID71618577
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
SMILESCCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N(C)C
InChIInChI=1S/C19H21NO4/c1-5-8-12(19(23)20(2)3)11-15-16(21)13-9-6-7-10-14(13)17(22)18(15)24-4/h6-7,9-11H,5,8H2,1-4H3/b12-11+
InChIKeyGMCKRWAXPUGZQH-VAWYXSNFSA-N
XLogP2.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-Dimethoxy-1,4-naphthoquinone
CID 3136
1,4-Naphthalenedione, 2-methoxy-3-(3-methyl-2-butenyl)-
CID 96950
2-Hexyl-3-methoxynaphthalene-1,4-dione
CID 19873044
2-Decyl-3-methoxynaphthalene-1,4-dione
CID 72792957
N-[3-(3-methoxy-1,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl]benzamide
CID 57380655
3-Methoxy-1,4-dioxonaphthalene-2-carboxamide
CID 85660979
2,3-Dibutoxy-[1,4]naphthoquinone, 2,3-dibutoxynaphthalene-1,4-dione
CID 19886753
2-(Dimethylamino)-3-methoxynaphthalene-1,4-dione
CID 275106
2-Piperidino-3-methoxynaphthoquinone
CID 936438
(1R,6S,7R)-3-methoxy-N,N,7-trimethyl-4-oxo-6-phenylcyclohept-2-ene-1-carboxamide
CID 134833890
2-((Dimethylamino)methyl)-3-methoxynaphthalene-1,4-dione
CID 156630832
N-(6-aminohexyl)-2-(1,4-dioxonaphthalen-2-yl)oxyacetamide
CID 162645538

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
The IUPAC name of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide (CID 71618577) is (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide.
What is the SMILES notation for (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
The canonical SMILES for (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide is CCC/C(=C\C1=C(OC)C(=O)c2ccccc2C1=O)C(=O)N(C)C.
What is the InChIKey of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
The InChIKey is GMCKRWAXPUGZQH-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H21NO4/c1-5-8-12(19(23)20(2)3)11-15-16(21)13-9-6-7-10-14(13)17(22)18(15)24-4/h6-7,9-11H,5,8H2,1-4H3/b12-11+.
What are the key properties of (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide?
(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide has a molecular weight of 327.38 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide is sourced from PubChem (CID 71618577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).