methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate

C14H18N2O3 — CID 68994690

IUPACmethyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
SMILESCCN(CC)Cc1nc2c(C(=O)OC)cccc2o1
InChIInChI=1S/C14H18N2O3/c1-4-16(5-2)9-12-15-13-10(14(17)18-3)7-6-8-11(13)19-12/h6-8H,4-5,9H2,1-3H3
InChIKeyHIEZNLIKQUPZCL-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate

methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate (PubChem CID 68994690) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
PubChem CID68994690
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Namemethyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
SMILESCCN(CC)Cc1nc2c(C(=O)OC)cccc2o1
InChIInChI=1S/C14H18N2O3/c1-4-16(5-2)9-12-15-13-10(14(17)18-3)7-6-8-11(13)19-12/h6-8H,4-5,9H2,1-3H3
InChIKeyHIEZNLIKQUPZCL-UHFFFAOYSA-N
XLogP2.46
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
CID 143625797
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
ethyl 2-(chloromethyl)-1,3-benzoxazole-4-carboxylate
CID 131291047
(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 158641727
2-bromo-1-(2-ethyl-1,3-benzoxazol-4-yl)ethanone
CID 131465085
methyl 2-(2-butoxyphenyl)-1,3-benzoxazole-4-carboxylate
CID 122415167
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
2-(diethylaminomethyl)-1,3-benzoxazin-4-one
CID 14146192
methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
2-(hydroxymethyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate?
The IUPAC name of methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate (CID 68994690) is methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate is CCN(CC)Cc1nc2c(C(=O)OC)cccc2o1.
What is the InChIKey of methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate?
The InChIKey is HIEZNLIKQUPZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-4-16(5-2)9-12-15-13-10(14(17)18-3)7-6-8-11(13)19-12/h6-8H,4-5,9H2,1-3H3.
What are the key properties of methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate?
methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 68994690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).