(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C22H23N3O3 — CID 176909761

IUPAC(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN1CCN(c2ccc3c(c2)CC/C(=C\c2cccc([N+](=O)[O-])c2)C3=O)CC1
InChIInChI=1S/C22H23N3O3/c1-23-9-11-24(12-10-23)19-7-8-21-17(15-19)5-6-18(22(21)26)13-16-3-2-4-20(14-16)25(27)28/h2-4,7-8,13-15H,5-6,9-12H2,1H3/b18-13+
InChIKeyXVGUYOKPPJYDAR-QGOAFFKASA-N
MW377.44 g/mol
LogP3.56
Rot. Bonds3

About (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 176909761) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID176909761
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN1CCN(c2ccc3c(c2)CC/C(=C\c2cccc([N+](=O)[O-])c2)C3=O)CC1
InChIInChI=1S/C22H23N3O3/c1-23-9-11-24(12-10-23)19-7-8-21-17(15-19)5-6-18(22(21)26)13-16-3-2-4-20(14-16)25(27)28/h2-4,7-8,13-15H,5-6,9-12H2,1H3/b18-13+
InChIKeyXVGUYOKPPJYDAR-QGOAFFKASA-N
XLogP3.56
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
(2E)-6-ethoxy-2-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 178159399
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
(E)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 18082525
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
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
(2E)-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 16796987

Frequently Asked Questions

What is the IUPAC name of (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 176909761) is (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is CN1CCN(c2ccc3c(c2)CC/C(=C\c2cccc([N+](=O)[O-])c2)C3=O)CC1.
What is the InChIKey of (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is XVGUYOKPPJYDAR-QGOAFFKASA-N. The full InChI is InChI=1S/C22H23N3O3/c1-23-9-11-24(12-10-23)19-7-8-21-17(15-19)5-6-18(22(21)26)13-16-3-2-4-20(14-16)25(27)28/h2-4,7-8,13-15H,5-6,9-12H2,1H3/b18-13+.
What are the key properties of (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 377.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 176909761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).