N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide

C22H17ClN4O2 — CID 145056361

IUPACN-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide
SMILESN/C(=N\C(=O)C(Nc1nc2ccc(Cl)cc2o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2/c23-16-11-12-17-18(13-16)29-22(25-17)26-19(14-7-3-1-4-8-14)21(28)27-20(24)15-9-5-2-6-10-15/h1-13,19H,(H,25,26)(H2,24,27,28)
InChIKeyVNDNNTJWQSTCHF-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.57
Rot. Bonds5

About N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide

N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide (PubChem CID 145056361) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide
PubChem CID145056361
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC NameN-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide
SMILESN/C(=N\C(=O)C(Nc1nc2ccc(Cl)cc2o1)c1ccccc1)c1ccccc1
InChIInChI=1S/C22H17ClN4O2/c23-16-11-12-17-18(13-16)29-22(25-17)26-19(14-7-3-1-4-8-14)21(28)27-20(24)15-9-5-2-6-10-15/h1-13,19H,(H,25,26)(H2,24,27,28)
InChIKeyVNDNNTJWQSTCHF-UHFFFAOYSA-N
XLogP4.57
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide?
The IUPAC name of N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide (CID 145056361) is N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide is N/C(=N\C(=O)C(Nc1nc2ccc(Cl)cc2o1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide?
The InChIKey is VNDNNTJWQSTCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-16-11-12-17-18(13-16)29-22(25-17)26-19(14-7-3-1-4-8-14)21(28)27-20(24)15-9-5-2-6-10-15/h1-13,19H,(H,25,26)(H2,24,27,28).
What are the key properties of N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide?
N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide has a molecular weight of 404.86 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-2-phenylacetamide is sourced from PubChem (CID 145056361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).