2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine

C13H14N4O — CID 54976526

IUPAC2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NCc3ncc[nH]3)ccc2o1
InChIInChI=1S/C13H14N4O/c1-2-13-17-10-7-9(3-4-11(10)18-13)16-8-12-14-5-6-15-12/h3-7,16H,2,8H2,1H3,(H,14,15)
InChIKeyPPPSWNABHUEXCZ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.73
Rot. Bonds4

About 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine

2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine (PubChem CID 54976526) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine
PubChem CID54976526
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine
SMILESCCc1nc2cc(NCc3ncc[nH]3)ccc2o1
InChIInChI=1S/C13H14N4O/c1-2-13-17-10-7-9(3-4-11(10)18-13)16-8-12-14-5-6-15-12/h3-7,16H,2,8H2,1H3,(H,14,15)
InChIKeyPPPSWNABHUEXCZ-UHFFFAOYSA-N
XLogP2.73
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine (CID 54976526) is 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine is CCc1nc2cc(NCc3ncc[nH]3)ccc2o1.
What is the InChIKey of 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine?
The InChIKey is PPPSWNABHUEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-2-13-17-10-7-9(3-4-11(10)18-13)16-8-12-14-5-6-15-12/h3-7,16H,2,8H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine?
2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine has a molecular weight of 242.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(1H-imidazol-2-ylmethyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 54976526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).