2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide

C13H17N3O2 — CID 143625797

IUPAC2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
SMILESCCN(CC)Cc1nc2c(C(N)=O)cccc2o1
InChIInChI=1S/C13H17N3O2/c1-3-16(4-2)8-11-15-12-9(13(14)17)6-5-7-10(12)18-11/h5-7H,3-4,8H2,1-2H3,(H2,14,17)
InChIKeyBSPGPRUNOPYBNH-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.77
Rot. Bonds5

About 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide

2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide (PubChem CID 143625797) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
PubChem CID143625797
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide
SMILESCCN(CC)Cc1nc2c(C(N)=O)cccc2o1
InChIInChI=1S/C13H17N3O2/c1-3-16(4-2)8-11-15-12-9(13(14)17)6-5-7-10(12)18-11/h5-7H,3-4,8H2,1-2H3,(H2,14,17)
InChIKeyBSPGPRUNOPYBNH-UHFFFAOYSA-N
XLogP1.77
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide (CID 143625797) is 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide is CCN(CC)Cc1nc2c(C(N)=O)cccc2o1.
What is the InChIKey of 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide?
The InChIKey is BSPGPRUNOPYBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-16(4-2)8-11-15-12-9(13(14)17)6-5-7-10(12)18-11/h5-7H,3-4,8H2,1-2H3,(H2,14,17).
What are the key properties of 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide?
2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide has a molecular weight of 247.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 143625797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).