1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione

C19H19N3O4 — CID 12005413

IUPAC1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione
SMILESCN(Cc1ccccc1)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4/c1-20(13-14-6-3-2-4-7-14)16-11-10-15(12-17(16)22(25)26)21-18(23)8-5-9-19(21)24/h2-4,6-7,10-12H,5,8-9,13H2,1H3
InChIKeyDHIUSBXWTRUTED-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.27
Rot. Bonds5

About 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione

1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione (PubChem CID 12005413) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione
PubChem CID12005413
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione
SMILESCN(Cc1ccccc1)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O4/c1-20(13-14-6-3-2-4-7-14)16-11-10-15(12-17(16)22(25)26)21-18(23)8-5-9-19(21)24/h2-4,6-7,10-12H,5,8-9,13H2,1H3
InChIKeyDHIUSBXWTRUTED-UHFFFAOYSA-N
XLogP3.27
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
The IUPAC name of 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione (CID 12005413) is 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione.
What is the SMILES notation for 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
The canonical SMILES for 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione is CN(Cc1ccccc1)c1ccc(N2C(=O)CCCC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
The InChIKey is DHIUSBXWTRUTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-20(13-14-6-3-2-4-7-14)16-11-10-15(12-17(16)22(25)26)21-18(23)8-5-9-19(21)24/h2-4,6-7,10-12H,5,8-9,13H2,1H3.
What are the key properties of 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione?
1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione has a molecular weight of 353.38 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(methyl)amino]-3-nitrophenyl]piperidine-2,6-dione is sourced from PubChem (CID 12005413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).