methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate

C17H16N2O3 — CID 66621015

IUPACmethyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate
SMILESCNCc1cccc(-c2nc3cccc(C(=O)OC)c3o2)c1
InChIInChI=1S/C17H16N2O3/c1-18-10-11-5-3-6-12(9-11)16-19-14-8-4-7-13(15(14)22-16)17(20)21-2/h3-9,18H,10H2,1-2H3
InChIKeyGRWPLINNNUTPNR-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.00
Rot. Bonds4

About methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate

methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate (PubChem CID 66621015) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate
PubChem CID66621015
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Namemethyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate
SMILESCNCc1cccc(-c2nc3cccc(C(=O)OC)c3o2)c1
InChIInChI=1S/C17H16N2O3/c1-18-10-11-5-3-6-12(9-11)16-19-14-8-4-7-13(15(14)22-16)17(20)21-2/h3-9,18H,10H2,1-2H3
InChIKeyGRWPLINNNUTPNR-UHFFFAOYSA-N
XLogP3.00
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate (CID 66621015) is methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate is CNCc1cccc(-c2nc3cccc(C(=O)OC)c3o2)c1.
What is the InChIKey of methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate?
The InChIKey is GRWPLINNNUTPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-18-10-11-5-3-6-12(9-11)16-19-14-8-4-7-13(15(14)22-16)17(20)21-2/h3-9,18H,10H2,1-2H3.
What are the key properties of methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate?
methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate has a molecular weight of 296.33 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(methylaminomethyl)phenyl]-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 66621015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).