3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide

C17H17N5O3 — CID 135490295

IUPAC3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(O)c(/C=N\NC(=O)CCn2nnc3ccccc32)c1
InChIInChI=1S/C17H17N5O3/c1-25-13-6-7-16(23)12(10-13)11-18-20-17(24)8-9-22-15-5-3-2-4-14(15)19-21-22/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)/b18-11-
InChIKeyWDYSVVYLZDOACC-WQRHYEAKSA-N
MW339.36 g/mol
LogP1.69
Rot. Bonds6

About 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135490295) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
PubChem CID135490295
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1ccc(O)c(/C=N\NC(=O)CCn2nnc3ccccc32)c1
InChIInChI=1S/C17H17N5O3/c1-25-13-6-7-16(23)12(10-13)11-18-20-17(24)8-9-22-15-5-3-2-4-14(15)19-21-22/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)/b18-11-
InChIKeyWDYSVVYLZDOACC-WQRHYEAKSA-N
XLogP1.69
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(benzotriazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]propanamide
CID 5424041
3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5424028
3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897203
3-(benzotriazol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136757604
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516
3-(benzotriazol-1-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]propanamide
CID 3703336
3-(benzotriazol-1-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135635859
3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
CID 742345

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide (CID 135490295) is 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide is COc1ccc(O)c(/C=N\NC(=O)CCn2nnc3ccccc32)c1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is WDYSVVYLZDOACC-WQRHYEAKSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-25-13-6-7-16(23)12(10-13)11-18-20-17(24)8-9-22-15-5-3-2-4-14(15)19-21-22/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)/b18-11-.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 339.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135490295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).