3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

C17H17N5O3 — CID 135517146

IUPAC3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O
InChIInChI=1S/C17H17N5O3/c1-25-16-10-12(6-7-15(16)23)11-18-20-17(24)8-9-22-14-5-3-2-4-13(14)19-21-22/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)/b18-11+
InChIKeyXJJCRRLPKZYMOX-WOJGMQOQSA-N
MW339.36 g/mol
LogP1.69
Rot. Bonds6

About 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135517146) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135517146
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O
InChIInChI=1S/C17H17N5O3/c1-25-16-10-12(6-7-15(16)23)11-18-20-17(24)8-9-22-14-5-3-2-4-13(14)19-21-22/h2-7,10-11,23H,8-9H2,1H3,(H,20,24)/b18-11+
InChIKeyXJJCRRLPKZYMOX-WOJGMQOQSA-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_B(215)', '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)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136757604
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-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135490295
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide
CID 2754894
3-carbazol-9-yl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135470781
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]propanamide
CID 136897203
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
3-(2,3-diphenylindol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135683326
3-(2,3-diphenylindol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135704666
2-(benzimidazol-1-yl)-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136744917

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135517146) is 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)CCn2nnc3ccccc32)ccc1O.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is XJJCRRLPKZYMOX-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-25-16-10-12(6-7-15(16)23)11-18-20-17(24)8-9-22-14-5-3-2-4-13(14)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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135517146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).