2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide

C21H16ClN3O — CID 169366935

IUPAC2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C21H16ClN3O/c22-13-20(23)24-17-10-11-19-18(12-17)25-21(26-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2,(H2,23,24)
InChIKeyKMEYOHYYCKIQCZ-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.39
Rot. Bonds4

About 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide

2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide (PubChem CID 169366935) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
PubChem CID169366935
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C21H16ClN3O/c22-13-20(23)24-17-10-11-19-18(12-17)25-21(26-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2,(H2,23,24)
InChIKeyKMEYOHYYCKIQCZ-UHFFFAOYSA-N
XLogP5.39
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide (CID 169366935) is 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide is N/C(CCl)=N/c1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1.
What is the InChIKey of 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The InChIKey is KMEYOHYYCKIQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O/c22-13-20(23)24-17-10-11-19-18(12-17)25-21(26-19)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-12H,13H2,(H2,23,24).
What are the key properties of 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide has a molecular weight of 361.83 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide is sourced from PubChem (CID 169366935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).