(3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one

C24H27N5O5 — CID 90645119

IUPAC(3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H27N5O5/c1-25(2)20-8-6-16(22(12-20)28(31)32)10-18-14-27(5)15-19(24(18)30)11-17-7-9-21(26(3)4)13-23(17)29(33)34/h6-13H,14-15H2,1-5H3/b18-10-,19-11+
InChIKeyYLFXZYOUOHNWMF-OMYAATJGSA-N
MW465.51 g/mol
LogP3.62
Rot. Bonds6

About (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one

(3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one (PubChem CID 90645119) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one
PubChem CID90645119
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name(3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C24H27N5O5/c1-25(2)20-8-6-16(22(12-20)28(31)32)10-18-14-27(5)15-19(24(18)30)11-17-7-9-21(26(3)4)13-23(17)29(33)34/h6-13H,14-15H2,1-5H3/b18-10-,19-11+
InChIKeyYLFXZYOUOHNWMF-OMYAATJGSA-N
XLogP3.62
TPSA113.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one (CID 90645119) is (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one is CN1C/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C(=O)/C(=C/c2ccc(N(C)C)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one?
The InChIKey is YLFXZYOUOHNWMF-OMYAATJGSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-25(2)20-8-6-16(22(12-20)28(31)32)10-18-14-27(5)15-19(24(18)30)11-17-7-9-21(26(3)4)13-23(17)29(33)34/h6-13H,14-15H2,1-5H3/b18-10-,19-11+.
What are the key properties of (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one?
(3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one has a molecular weight of 465.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[[4-(dimethylamino)-2-nitrophenyl]methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 90645119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).