2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

C14H17N3O4 — CID 64693902

IUPAC2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)N(C)c2ccccc2C(=O)O)CC1=O
InChIInChI=1S/C14H17N3O4/c1-15-7-8-17(9-12(15)18)14(21)16(2)11-6-4-3-5-10(11)13(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeySWVUZUTXHBXLCL-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.71
Rot. Bonds2

About 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid

2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 64693902) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID64693902
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESCN1CCN(C(=O)N(C)c2ccccc2C(=O)O)CC1=O
InChIInChI=1S/C14H17N3O4/c1-15-7-8-17(9-12(15)18)14(21)16(2)11-6-4-3-5-10(11)13(19)20/h3-6H,7-9H2,1-2H3,(H,19,20)
InChIKeySWVUZUTXHBXLCL-UHFFFAOYSA-N
XLogP0.71
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[methyl-(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 61186798
2-[(4-ethylpiperazine-1-carbonyl)-methylamino]benzoic acid
CID 61190596
2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 64694737
2-[(4,4-dimethylpiperidine-1-carbonyl)-methylamino]benzoic acid
CID 62932565
2-[3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl(methyl)amino]benzoic acid
CID 115560837
2-[methyl(1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62968689
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
2-[methyl-[(1-methyl-2-oxopyrrolidin-3-yl)carbamoyl]amino]benzoic acid
CID 106258157
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
2-[carboxymethyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]acetic acid
CID 64693480
2-[methyl-[(1-methylpiperidin-4-yl)carbamoyl]amino]benzoic acid
CID 61198603
4-(3,3-diphenylpropanoyl)-1-methylpiperazin-2-one
CID 110708065

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 64693902) is 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is CN1CCN(C(=O)N(C)c2ccccc2C(=O)O)CC1=O.
What is the InChIKey of 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is SWVUZUTXHBXLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-15-7-8-17(9-12(15)18)14(21)16(2)11-6-4-3-5-10(11)13(19)20/h3-6H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid?
2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methyl-3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 64693902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).