4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione

C14H19N3O3 — CID 66075303

IUPAC4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCOc1ccc(CN2CC(=O)NC(=O)C2(C)C)cc1N
InChIInChI=1S/C14H19N3O3/c1-14(2)13(19)16-12(18)8-17(14)7-9-4-5-11(20-3)10(15)6-9/h4-6H,7-8,15H2,1-3H3,(H,16,18,19)
InChIKeyQYZPRXKGYIKODO-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.51
Rot. Bonds3

About 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione

4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075303) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075303
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCOc1ccc(CN2CC(=O)NC(=O)C2(C)C)cc1N
InChIInChI=1S/C14H19N3O3/c1-14(2)13(19)16-12(18)8-17(14)7-9-4-5-11(20-3)10(15)6-9/h4-6H,7-8,15H2,1-3H3,(H,16,18,19)
InChIKeyQYZPRXKGYIKODO-UHFFFAOYSA-N
XLogP0.51
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione (CID 66075303) is 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione is COc1ccc(CN2CC(=O)NC(=O)C2(C)C)cc1N.
What is the InChIKey of 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is QYZPRXKGYIKODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2)13(19)16-12(18)8-17(14)7-9-4-5-11(20-3)10(15)6-9/h4-6H,7-8,15H2,1-3H3,(H,16,18,19).
What are the key properties of 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione?
4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 277.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).