(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione

C20H19N3O4 — CID 68519887

IUPAC(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESCN1C(=O)C(Cc2ccccc2)N(C)C(=O)/C1=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-21-17(12-14-8-4-3-5-9-14)19(24)22(2)18(20(21)25)13-15-10-6-7-11-16(15)23(26)27/h3-11,13,17H,12H2,1-2H3/b18-13-
InChIKeyUEVZSZFNEWNAND-AQTBWJFISA-N
MW365.39 g/mol
LogP2.48
Rot. Bonds4

About (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione

(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione (PubChem CID 68519887) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
PubChem CID68519887
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione
SMILESCN1C(=O)C(Cc2ccccc2)N(C)C(=O)/C1=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O4/c1-21-17(12-14-8-4-3-5-9-14)19(24)22(2)18(20(21)25)13-15-10-6-7-11-16(15)23(26)27/h3-11,13,17H,12H2,1-2H3/b18-13-
InChIKeyUEVZSZFNEWNAND-AQTBWJFISA-N
XLogP2.48
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The IUPAC name of (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione (CID 68519887) is (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione is CN1C(=O)C(Cc2ccccc2)N(C)C(=O)/C1=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
The InChIKey is UEVZSZFNEWNAND-AQTBWJFISA-N. The full InChI is InChI=1S/C20H19N3O4/c1-21-17(12-14-8-4-3-5-9-14)19(24)22(2)18(20(21)25)13-15-10-6-7-11-16(15)23(26)27/h3-11,13,17H,12H2,1-2H3/b18-13-.
What are the key properties of (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione?
(6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione has a molecular weight of 365.39 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-benzyl-1,4-dimethyl-6-[(2-nitrophenyl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 68519887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).