3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

C20H19N5O4 — CID 142748655

IUPAC3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
SMILESCOc1ccc(CNc2cccc3nnn(C4CCC(=O)NC4=O)c(=O)c23)cc1
InChIInChI=1S/C20H19N5O4/c1-29-13-7-5-12(6-8-13)11-21-14-3-2-4-15-18(14)20(28)25(24-23-15)16-9-10-17(26)22-19(16)27/h2-8,16,21H,9-11H2,1H3,(H,22,26,27)
InChIKeySAHDIFYXHRJZRO-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.39
Rot. Bonds5

About 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione

3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (PubChem CID 142748655) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
PubChem CID142748655
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
SMILESCOc1ccc(CNc2cccc3nnn(C4CCC(=O)NC4=O)c(=O)c23)cc1
InChIInChI=1S/C20H19N5O4/c1-29-13-7-5-12(6-8-13)11-21-14-3-2-4-15-18(14)20(28)25(24-23-15)16-9-10-17(26)22-19(16)27/h2-8,16,21H,9-11H2,1H3,(H,22,26,27)
InChIKeySAHDIFYXHRJZRO-UHFFFAOYSA-N
XLogP1.39
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione
CID 156837309
tert-butyl 6-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]hexanoate
CID 154675468
3-(5-tert-butyl-4-oxo-1,2,3-benzotriazin-3-yl)piperidine-2,6-dione
CID 162504418
4-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767698
4-[2-[2-[2-[2-[2-[2-[4-[[3-(2,6-dioxopiperidin-3-yl)-4-oxo-1,2,3-benzotriazin-5-yl]amino]butoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 162767844
3-[4-oxo-5-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methylamino]quinazolin-3-yl]piperidine-2,6-dione
CID 156837203
[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-5-yl]carbamoylmercury
CID 144668416
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione
CID 166141933
3-[8-[[4-(azepan-1-ylmethyl)phenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 162728998
3-[5-[[4-[(4-ethoxy-4-methylpiperidin-1-yl)methyl]-3-methylphenyl]methylamino]-2-methyl-4-oxoquinazolin-3-yl]piperidine-2,6-dione
CID 156837223
6-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]amino]hexyl carbamate
CID 175406178
3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride
CID 166141932

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione (CID 142748655) is 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is COc1ccc(CNc2cccc3nnn(C4CCC(=O)NC4=O)c(=O)c23)cc1.
What is the InChIKey of 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
The InChIKey is SAHDIFYXHRJZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-29-13-7-5-12(6-8-13)11-21-14-3-2-4-15-18(14)20(28)25(24-23-15)16-9-10-17(26)22-19(16)27/h2-8,16,21H,9-11H2,1H3,(H,22,26,27).
What are the key properties of 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione?
3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione has a molecular weight of 393.40 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-methoxyphenyl)methylamino]-4-oxo-1,2,3-benzotriazin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 142748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).