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

C17H17N5O3 — CID 135490328

IUPAC2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O
InChIInChI=1S/C17H17N5O3/c1-11(22-14-6-4-3-5-13(14)19-21-22)17(24)20-18-10-12-7-8-15(23)16(9-12)25-2/h3-11,23H,1-2H3,(H,20,24)/b18-10+
InChIKeyNQILGDNITPLVSI-VCHYOVAHSA-N
MW339.36 g/mol
LogP1.86
Rot. Bonds5

About 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide

2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 135490328) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
PubChem CID135490328
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O
InChIInChI=1S/C17H17N5O3/c1-11(22-14-6-4-3-5-13(14)19-21-22)17(24)20-18-10-12-7-8-15(23)16(9-12)25-2/h3-11,23H,1-2H3,(H,20,24)/b18-10+
InChIKeyNQILGDNITPLVSI-VCHYOVAHSA-N
XLogP1.86
TPSA101.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.86
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-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-methoxybenzylidene)propanohydrazide
CID 9557770
3-(1H-1,2,3-Benzotriazol-1-YL)N'-(3-ethoxy-4-hydroxybenzylidene)propanohydrazide
CID 135635860
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(3-methoxybenzylidene)propanohydrazide
CID 6889192
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-HO-3-methoxybenzylidene)propanohydrazide
CID 135517146
4-Benzotriazol-1-ylmethyl-2-methoxy-phenol
CID 6498136
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(3-(2-meo-PH)-2-propenylidene)propanohydrazide
CID 6866690
(E)-2-(1H-benzo[d][1,2,3]triazol-1-yl)-N'-(4-hydroxy-3-methoxybenzylidene)acetohydrazide
CID 135439748
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 646800
2-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-tert-butyl-2-(3-hydroxy-4-methoxyphenyl)acetamide
CID 3181848
2-(benzotriazol-1-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 5509654
3-(1H-benzotriazol-1-yl)-N'-[(1E,2Z)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]propanehydrazide
CID 6866689
2-(1H-1,2,3-benzotriazol-1-yl)-N'-[(1Z)-(3-ethoxy-4-hydroxyphenyl)methylene]acetohydrazide
CID 135439777

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide (CID 135490328) is 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is COc1cc(/C=N/NC(=O)C(C)n2nnc3ccccc32)ccc1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is NQILGDNITPLVSI-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-11(22-14-6-4-3-5-13(14)19-21-22)17(24)20-18-10-12-7-8-15(23)16(9-12)25-2/h3-11,23H,1-2H3,(H,20,24)/b18-10+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide?
2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 339.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 135490328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).