2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C18H17N5O2 — CID 8976200

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C18H17N5O2/c1-2-10-25-15-7-5-6-14(11-15)12-19-21-18(24)13-23-17-9-4-3-8-16(17)20-22-23/h2-9,11-12H,1,10,13H2,(H,21,24)/b19-12-
InChIKeyIXAHFKSTSLQXDQ-UNOMPAQXSA-N
MW335.37 g/mol
LogP2.15
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 8976200) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID8976200
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)Cn2nnc3ccccc32)c1
InChIInChI=1S/C18H17N5O2/c1-2-10-25-15-7-5-6-14(11-15)12-19-21-18(24)13-23-17-9-4-3-8-16(17)20-22-23/h2-9,11-12H,1,10,13H2,(H,21,24)/b19-12-
InChIKeyIXAHFKSTSLQXDQ-UNOMPAQXSA-N
XLogP2.15
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430
3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 5424028
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-morpholin-4-yl-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3110493
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]acetamide
CID 135846263
2-(benzotriazol-1-yl)-N-[(Z)-quinoxalin-2-ylmethylideneamino]acetamide
CID 8978650
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 8976200) is 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(/C=N\NC(=O)Cn2nnc3ccccc32)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is IXAHFKSTSLQXDQ-UNOMPAQXSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-2-10-25-15-7-5-6-14(11-15)12-19-21-18(24)13-23-17-9-4-3-8-16(17)20-22-23/h2-9,11-12H,1,10,13H2,(H,21,24)/b19-12-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 335.37 g/mol, XLogP of 2.15, 7 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-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 8976200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).