(2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide

C22H27NO3 — CID 71475581

IUPAC(2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
SMILESCCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(=O)N(CC)CC
InChIInChI=1S/C22H27NO3/c1-5-8-11-16(22(26)23(6-2)7-3)14-19-15(4)20(24)17-12-9-10-13-18(17)21(19)25/h9-10,12-14H,5-8,11H2,1-4H3/b16-14+
InChIKeyRQQHSEWQWCGXJX-JQIJEIRASA-N
MW353.46 g/mol
LogP4.37
Rot. Bonds7

About (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide

(2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide (PubChem CID 71475581) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide.

Molecular Properties

Compound Name(2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
PubChem CID71475581
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
SMILESCCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(=O)N(CC)CC
InChIInChI=1S/C22H27NO3/c1-5-8-11-16(22(26)23(6-2)7-3)14-19-15(4)20(24)17-12-9-10-13-18(17)21(19)25/h9-10,12-14H,5-8,11H2,1-4H3/b16-14+
InChIKeyRQQHSEWQWCGXJX-JQIJEIRASA-N
XLogP4.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2E)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
CID 71475609
(2E)-2-[(3-chloro-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-diethylpentanamide
CID 71618571
N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide;N,N-dimethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide;2-methyl-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione;2-methyl-3-[(Z)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione;2-methyl-3-[2-(2-oxopiperidine-1-carbonyl)hex-1-enyl]naphthalene-1,4-dione
CID 157090448
2-[(E)-2-butyl-6-methoxy-3-oxohex-1-enyl]-3-methylnaphthalene-1,4-dione
CID 162263345
(2Z)-N-(2-methoxyethyl)-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide
CID 71475611
(2E)-2-[(3-methoxy-1,4-dioxonaphthalen-2-yl)methylidene]-N,N-dimethylpentanamide
CID 71618577
2-methoxy-3-[2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione
CID 123568186
2-methoxy-3-[(E)-2-(morpholine-4-carbonyl)hex-1-enyl]naphthalene-1,4-dione
CID 121285147
2-[2-(4-ethylpiperazine-1-carbonyl)hex-1-enyl]-3-methoxynaphthalene-1,4-dione
CID 121285146
2-methyl-3-[(Z)-prop-1-enyl]naphthalene-1,4-dione
CID 130412008
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
(E)-N,N-diethyl-2-(2-phenylethyl)but-2-enamide
CID 11322547

Frequently Asked Questions

What is the IUPAC name of (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The IUPAC name of (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide (CID 71475581) is (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide.
What is the SMILES notation for (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The canonical SMILES for (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide is CCCC/C(=C\C1=C(C)C(=O)c2ccccc2C1=O)C(=O)N(CC)CC.
What is the InChIKey of (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
The InChIKey is RQQHSEWQWCGXJX-JQIJEIRASA-N. The full InChI is InChI=1S/C22H27NO3/c1-5-8-11-16(22(26)23(6-2)7-3)14-19-15(4)20(24)17-12-9-10-13-18(17)21(19)25/h9-10,12-14H,5-8,11H2,1-4H3/b16-14+.
What are the key properties of (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide?
(2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide has a molecular weight of 353.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N,N-diethyl-2-[(3-methyl-1,4-dioxonaphthalen-2-yl)methylidene]hexanamide is sourced from PubChem (CID 71475581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).