(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

C19H22N4O4 — CID 6434498

IUPAC(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN(C)CCOc1ccc2c(c1)CC/C(=C/c1ncc([N+](=O)[O-])n1C)C2=O
InChIInChI=1S/C19H22N4O4/c1-21(2)8-9-27-15-6-7-16-13(10-15)4-5-14(19(16)24)11-17-20-12-18(22(17)3)23(25)26/h6-7,10-12H,4-5,8-9H2,1-3H3/b14-11-
InChIKeyOMXBYAZWEHKRHC-KAMYIIQDSA-N
MW370.41 g/mol
LogP2.48
Rot. Bonds6

About (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one

(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 6434498) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID6434498
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN(C)CCOc1ccc2c(c1)CC/C(=C/c1ncc([N+](=O)[O-])n1C)C2=O
InChIInChI=1S/C19H22N4O4/c1-21(2)8-9-27-15-6-7-16-13(10-15)4-5-14(19(16)24)11-17-20-12-18(22(17)3)23(25)26/h6-7,10-12H,4-5,8-9H2,1-3H3/b14-11-
InChIKeyOMXBYAZWEHKRHC-KAMYIIQDSA-N
XLogP2.48
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[6-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-5-oxo-7,8-dihydronaphthalen-2-yl]oxy]ethyl acetate
CID 154246344
2-[(E)-2,3-dihydroinden-1-ylidenemethyl]-1-methyl-5-nitroimidazole
CID 6444230
6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 54405154
2-[[7-[2-(dimethylamino)ethoxy]-9H-fluoren-2-yl]oxy]-N,N-dimethylethanamine
CID 11393658
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
2,7-bis[2-(dimethylamino)ethoxy]-10H-phenanthren-9-one
CID 57439818
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
N-[2-[(1-ethyl-5-nitroimidazol-2-yl)methylidene]-1-oxo-3H-inden-5-yl]acetamide
CID 154121473
6-[2-(dimethylamino)ethoxy]-2-methyl-3H-isoindol-1-one
CID 70886803
(2E)-2-[(4-fluorophenyl)methylidene]-6-(2-imidazol-1-ylethoxy)-3,4-dihydronaphthalen-1-one
CID 18626475

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one (CID 6434498) is (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is CN(C)CCOc1ccc2c(c1)CC/C(=C/c1ncc([N+](=O)[O-])n1C)C2=O.
What is the InChIKey of (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is OMXBYAZWEHKRHC-KAMYIIQDSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-21(2)8-9-27-15-6-7-16-13(10-15)4-5-14(19(16)24)11-17-20-12-18(22(17)3)23(25)26/h6-7,10-12H,4-5,8-9H2,1-3H3/b14-11-.
What are the key properties of (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one?
(2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 370.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[2-(dimethylamino)ethoxy]-2-[(1-methyl-5-nitroimidazol-2-yl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 6434498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).