2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid

C14H17N3O4 — CID 63607810

IUPAC2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid
SMILESCC1C(=O)NCCN1C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O4/c1-10-13(20)15-7-8-16(10)14(21)17(9-12(18)19)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyROIKSUXVJMBZSH-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.52
Rot. Bonds3

About 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid

2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid (PubChem CID 63607810) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid.

Molecular Properties

Compound Name2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid
PubChem CID63607810
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid
SMILESCC1C(=O)NCCN1C(=O)N(CC(=O)O)c1ccccc1
InChIInChI=1S/C14H17N3O4/c1-10-13(20)15-7-8-16(10)14(21)17(9-12(18)19)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,20)(H,18,19)
InChIKeyROIKSUXVJMBZSH-UHFFFAOYSA-N
XLogP0.52
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid?
The IUPAC name of 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid (CID 63607810) is 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid.
What is the SMILES notation for 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid?
The canonical SMILES for 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid is CC1C(=O)NCCN1C(=O)N(CC(=O)O)c1ccccc1.
What is the InChIKey of 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid?
The InChIKey is ROIKSUXVJMBZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10-13(20)15-7-8-16(10)14(21)17(9-12(18)19)11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid?
2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid has a molecular weight of 291.31 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(2-methyl-3-oxopiperazine-1-carbonyl)anilino)acetic acid is sourced from PubChem (CID 63607810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).