4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione

C13H17N3O3 — CID 117412522

IUPAC4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2ccccc2C(N)CO)CC1=O
InChIInChI=1S/C13H17N3O3/c1-15-12(18)6-16(7-13(15)19)11-5-3-2-4-9(11)10(14)8-17/h2-5,10,17H,6-8,14H2,1H3
InChIKeyLVXWHAYHMYKNIK-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.52
Rot. Bonds3

About 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione

4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione (PubChem CID 117412522) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
PubChem CID117412522
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2ccccc2C(N)CO)CC1=O
InChIInChI=1S/C13H17N3O3/c1-15-12(18)6-16(7-13(15)19)11-5-3-2-4-9(11)10(14)8-17/h2-5,10,17H,6-8,14H2,1H3
InChIKeyLVXWHAYHMYKNIK-UHFFFAOYSA-N
XLogP-0.52
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117490624
4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione
CID 117375744
2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117442215
1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
CID 117412521
ethyl 2-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]-2-oxoacetate
CID 117489508
3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117413219
2,2-dimethyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]propanoic acid
CID 117489614
3-methyl-3-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117489623
1-[2-(4-methylpiperazin-1-yl)phenyl]ethane-1,2-diamine
CID 77131318
(1R)-1-[2-(4-methylpiperazin-1-yl)phenyl]ethane-1,2-diamine
CID 66517945
4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
CID 117410361
2-[4-[2-[(1S)-1-aminoethyl]phenyl]piperazin-1-yl]ethanol
CID 55189416

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione (CID 117412522) is 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione is CN1C(=O)CN(c2ccccc2C(N)CO)CC1=O.
What is the InChIKey of 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione?
The InChIKey is LVXWHAYHMYKNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15-12(18)6-16(7-13(15)19)11-5-3-2-4-9(11)10(14)8-17/h2-5,10,17H,6-8,14H2,1H3.
What are the key properties of 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione?
4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione has a molecular weight of 263.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-amino-2-hydroxyethyl)phenyl]-1-methylpiperazine-2,6-dione is sourced from PubChem (CID 117412522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).