2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide

C17H16ClN3O — CID 169366900

IUPAC2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESCc1ccccc1-c1nc2cc(/N=C(/N)CCl)cc(C)c2o1
InChIInChI=1S/C17H16ClN3O/c1-10-5-3-4-6-13(10)17-21-14-8-12(20-15(19)9-18)7-11(2)16(14)22-17/h3-8H,9H2,1-2H3,(H2,19,20)
InChIKeyJRTRTZYHIHOFIB-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.34
Rot. Bonds3

About 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide

2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide (PubChem CID 169366900) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
PubChem CID169366900
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESCc1ccccc1-c1nc2cc(/N=C(/N)CCl)cc(C)c2o1
InChIInChI=1S/C17H16ClN3O/c1-10-5-3-4-6-13(10)17-21-14-8-12(20-15(19)9-18)7-11(2)16(14)22-17/h3-8H,9H2,1-2H3,(H2,19,20)
InChIKeyJRTRTZYHIHOFIB-UHFFFAOYSA-N
XLogP4.34
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.34
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'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide (CID 169366900) is 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide is Cc1ccccc1-c1nc2cc(/N=C(/N)CCl)cc(C)c2o1.
What is the InChIKey of 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The InChIKey is JRTRTZYHIHOFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-10-5-3-4-6-13(10)17-21-14-8-12(20-15(19)9-18)7-11(2)16(14)22-17/h3-8H,9H2,1-2H3,(H2,19,20).
What are the key properties of 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide has a molecular weight of 313.79 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[7-methyl-2-(2-methylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide is sourced from PubChem (CID 169366900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).