4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid

C14H19N3O4 — CID 106954733

IUPAC4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCN1CCN(C(=O)COc2cc(N)ccc2C(=O)O)CC1
InChIInChI=1S/C14H19N3O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-8-10(15)2-3-11(12)14(19)20/h2-3,8H,4-7,9,15H2,1H3,(H,19,20)
InChIKeyRLUYBTAEJWGOLV-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.12
Rot. Bonds4

About 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid

4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (PubChem CID 106954733) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
PubChem CID106954733
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
SMILESCN1CCN(C(=O)COc2cc(N)ccc2C(=O)O)CC1
InChIInChI=1S/C14H19N3O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-8-10(15)2-3-11(12)14(19)20/h2-3,8H,4-7,9,15H2,1H3,(H,19,20)
InChIKeyRLUYBTAEJWGOLV-UHFFFAOYSA-N
XLogP0.12
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 60676619
5-amino-2-(2-oxo-2-piperidin-1-ylethoxy)benzoic acid
CID 43379980
4-amino-2-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 106955473
2-(4-amino-2-methoxyphenoxy)-1-(azepan-1-yl)ethanone
CID 62110109
3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107673791
2-[2-(azetidin-1-yl)-2-oxoethoxy]-4-fluorobenzoic acid
CID 107014541
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 43169638
3-fluoro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 107689861
4-amino-2-[2-(tert-butylamino)-2-oxoethoxy]benzoic acid
CID 106954735
4-amino-2-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
CID 106954840
2-(2-iodophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 61400060
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 61389168

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The IUPAC name of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid (CID 106954733) is 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The canonical SMILES for 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is CN1CCN(C(=O)COc2cc(N)ccc2C(=O)O)CC1.
What is the InChIKey of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
The InChIKey is RLUYBTAEJWGOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-16-4-6-17(7-5-16)13(18)9-21-12-8-10(15)2-3-11(12)14(19)20/h2-3,8H,4-7,9,15H2,1H3,(H,19,20).
What are the key properties of 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid?
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 106954733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).