2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide

C21H17N5O2 — CID 5339035

IUPAC2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H17N5O2/c27-21(15-26-20-12-5-4-11-19(20)23-25-26)24-22-14-16-7-6-10-18(13-16)28-17-8-2-1-3-9-17/h1-14H,15H2,(H,24,27)/b22-14+
InChIKeyYZGLJMCIEDXCQS-HYARGMPZSA-N
MW371.40 g/mol
LogP3.37
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide (PubChem CID 5339035) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
PubChem CID5339035
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C/c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C21H17N5O2/c27-21(15-26-20-12-5-4-11-19(20)23-25-26)24-22-14-16-7-6-10-18(13-16)28-17-8-2-1-3-9-17/h1-14H,15H2,(H,24,27)/b22-14+
InChIKeyYZGLJMCIEDXCQS-HYARGMPZSA-N
XLogP3.37
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide (CID 5339035) is 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide is O=C(Cn1nnc2ccccc21)N/N=C/c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
The InChIKey is YZGLJMCIEDXCQS-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N5O2/c27-21(15-26-20-12-5-4-11-19(20)23-25-26)24-22-14-16-7-6-10-18(13-16)28-17-8-2-1-3-9-17/h1-14H,15H2,(H,24,27)/b22-14+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide has a molecular weight of 371.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 5339035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).