2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C18H17N5O2 — CID 135679115

IUPAC2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)Cn2nnc3ccccc32)c1O
InChIInChI=1S/C18H17N5O2/c1-2-6-13-7-5-8-14(18(13)25)11-19-21-17(24)12-23-16-10-4-3-9-15(16)20-22-23/h2-5,7-11,25H,1,6,12H2,(H,21,24)/b19-11+
InChIKeyKMWLAAVIASQQEK-YBFXNURJSA-N
MW335.37 g/mol
LogP2.02
Rot. Bonds6

About 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 135679115) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID135679115
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cccc(/C=N/NC(=O)Cn2nnc3ccccc32)c1O
InChIInChI=1S/C18H17N5O2/c1-2-6-13-7-5-8-14(18(13)25)11-19-21-17(24)12-23-16-10-4-3-9-15(16)20-22-23/h2-5,7-11,25H,1,6,12H2,(H,21,24)/b19-11+
InChIKeyKMWLAAVIASQQEK-YBFXNURJSA-N
XLogP2.02
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol
CID 5173753
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)phenol
CID 3491594
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-4-methylphenol
CID 3764715
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(3-(2-meo-PH)-2-propenylidene)propanohydrazide
CID 6866690
N-{(1Z)-2-[4-(diethylamino)-2-hydroxyphenyl]-1-azavinyl}-2-benzotriazolylaceta mide
CID 3627261
3-(1H-benzotriazol-1-yl)-N'-[(1E,2Z)-3-(2-methoxyphenyl)prop-2-en-1-ylidene]propanehydrazide
CID 6866689
2-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135455138
3-(1H-1,2,3-benzotriazol-1-yl)-N'-(2-hydroxy-5-methoxybenzylidene)propanohydrazide
CID 135490295
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-methylphenol
CID 3696191
2-(1H-1,2,3-Benzotriazol-1-ylmethyl)-6-tert-butylphenol
CID 3828526
3-(1H-1,2,3-Benzotriazol-1-YL)-N'-((2-HO-1-naphthyl)methylene)propanohydrazide
CID 135479309
4-Benzotriazol-1-ylmethyl-2,6-di-tert-butyl-phenol
CID 853521

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 135679115) is 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cccc(/C=N/NC(=O)Cn2nnc3ccccc32)c1O.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is KMWLAAVIASQQEK-YBFXNURJSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-2-6-13-7-5-8-14(18(13)25)11-19-21-17(24)12-23-16-10-4-3-9-15(16)20-22-23/h2-5,7-11,25H,1,6,12H2,(H,21,24)/b19-11+.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 335.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135679115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).