2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid

C14H17N3O3 — CID 83949597

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCN1CCN(Cc2nc3ccc(C(=O)O)cc3o2)CC1
InChIInChI=1S/C14H17N3O3/c1-16-4-6-17(7-5-16)9-13-15-11-3-2-10(14(18)19)8-12(11)20-13/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyJOFJYAAPINBPCT-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.27
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid

2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid (PubChem CID 83949597) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
PubChem CID83949597
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
SMILESCN1CCN(Cc2nc3ccc(C(=O)O)cc3o2)CC1
InChIInChI=1S/C14H17N3O3/c1-16-4-6-17(7-5-16)9-13-15-11-3-2-10(14(18)19)8-12(11)20-13/h2-3,8H,4-7,9H2,1H3,(H,18,19)
InChIKeyJOFJYAAPINBPCT-UHFFFAOYSA-N
XLogP1.27
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
2-[(4-methylmorpholin-2-yl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116691520
2-(oxolan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358357
2-(oxan-2-ylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357413
2-[methyl(2-pyrrolidin-1-ylethyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691259
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-[(6-chloro-1,3-benzoxazol-2-yl)methyl]-N-propylpiperazine-1-carboxamide
CID 52999925
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid (CID 83949597) is 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid is CN1CCN(Cc2nc3ccc(C(=O)O)cc3o2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is JOFJYAAPINBPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-16-4-6-17(7-5-16)9-13-15-11-3-2-10(14(18)19)8-12(11)20-13/h2-3,8H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid?
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 83949597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).