N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C17H14N2O4 — CID 110796048

IUPACN-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1ccc2ncoc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4/c20-17(12-2-4-14-16(8-12)23-10-22-14)18-6-5-11-1-3-13-15(7-11)21-9-19-13/h1-4,7-9H,5-6,10H2,(H,18,20)
InChIKeyNIGJVECXWYUMML-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.53
Rot. Bonds4

About N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 110796048) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID110796048
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC NameN-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1ccc2ncoc2c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O4/c20-17(12-2-4-14-16(8-12)23-10-22-14)18-6-5-11-1-3-13-15(7-11)21-9-19-13/h1-4,7-9H,5-6,10H2,(H,18,20)
InChIKeyNIGJVECXWYUMML-UHFFFAOYSA-N
XLogP2.53
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(1,3-benzoxazol-6-yl)ethyl]-4-chlorobenzamide
CID 110790949
N-[2-(1,3-benzoxazol-6-yl)ethyl]-3-(dimethylamino)benzamide
CID 110796046
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
N-[2-(4-sulfamoylphenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 110765059
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795833
N-[2-(1,3-benzoxazol-6-yl)ethyl]-2-(4-chlorophenyl)acetamide
CID 110790940
N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796294
N-[2-(2-fluorophenyl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 110765045
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830
N-[2-(1,3-benzoxazol-6-yl)ethyl]pyridine-2-carboxamide
CID 110796039
1-[2-(1,3-benzoxazol-6-yl)ethyl]-3-methylurea
CID 115169389

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 110796048) is N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCc1ccc2ncoc2c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NIGJVECXWYUMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-17(12-2-4-14-16(8-12)23-10-22-14)18-6-5-11-1-3-13-15(7-11)21-9-19-13/h1-4,7-9H,5-6,10H2,(H,18,20).
What are the key properties of N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 310.31 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 110796048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).