3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid

C15H20N4O4 — CID 66721755

IUPAC3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid
SMILESCN1CCN(CCOc2ccc(C(=O)O)c3c(N)noc23)CC1
InChIInChI=1S/C15H20N4O4/c1-18-4-6-19(7-5-18)8-9-22-11-3-2-10(15(20)21)12-13(11)23-17-14(12)16/h2-3H,4-9H2,1H3,(H2,16,17)(H,20,21)
InChIKeyRBEQUNVXZDZEEB-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.73
Rot. Bonds5

About 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid

3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid (PubChem CID 66721755) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid
PubChem CID66721755
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid
SMILESCN1CCN(CCOc2ccc(C(=O)O)c3c(N)noc23)CC1
InChIInChI=1S/C15H20N4O4/c1-18-4-6-19(7-5-18)8-9-22-11-3-2-10(15(20)21)12-13(11)23-17-14(12)16/h2-3H,4-9H2,1H3,(H2,16,17)(H,20,21)
InChIKeyRBEQUNVXZDZEEB-UHFFFAOYSA-N
XLogP0.73
TPSA105.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
6-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]pyridin-2-amine
CID 82889348
2-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 43532589
1-[4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 82886096
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804
(E)-3-[3-ethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102581
3-methyl-5-[(E)-2-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethenyl]-1,2-oxazole;dihydrochloride
CID 6448484
2-(4-methylpiperazin-1-yl)ethyl 2,4-diaminobenzoate
CID 82891589
1-(4-ethoxy-2,3-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 93193638
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
1-[2-(4-chloro-2-prop-2-enylphenoxy)ethyl]-4-methylpiperazine;oxalic acid
CID 2924081
2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 19039530

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid?
The IUPAC name of 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid (CID 66721755) is 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid?
The canonical SMILES for 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid is CN1CCN(CCOc2ccc(C(=O)O)c3c(N)noc23)CC1.
What is the InChIKey of 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid?
The InChIKey is RBEQUNVXZDZEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-18-4-6-19(7-5-18)8-9-22-11-3-2-10(15(20)21)12-13(11)23-17-14(12)16/h2-3H,4-9H2,1H3,(H2,16,17)(H,20,21).
What are the key properties of 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid?
3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-[2-(4-methylpiperazin-1-yl)ethoxy]-1,2-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 66721755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).