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

C17H17N5O2 — CID 5424028

IUPAC3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N\NC(=O)CCn2nnc3ccccc32)c1
InChIInChI=1S/C17H17N5O2/c1-24-14-6-4-5-13(11-14)12-18-20-17(23)9-10-22-16-8-3-2-7-15(16)19-21-22/h2-8,11-12H,9-10H2,1H3,(H,20,23)/b18-12-
InChIKeyYKQMXHZRBRBMMG-PDGQHHTCSA-N
MW323.36 g/mol
LogP1.98
Rot. Bonds6

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

3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide (PubChem CID 5424028) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
PubChem CID5424028
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
SMILESCOc1cccc(/C=N\NC(=O)CCn2nnc3ccccc32)c1
InChIInChI=1S/C17H17N5O2/c1-24-14-6-4-5-13(11-14)12-18-20-17(23)9-10-22-16-8-3-2-7-15(16)19-21-22/h2-8,11-12H,9-10H2,1H3,(H,20,23)/b18-12-
InChIKeyYKQMXHZRBRBMMG-PDGQHHTCSA-N
XLogP1.98
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135517146
3-(benzotriazol-1-yl)-N-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]propanamide
CID 135490295
3-(benzotriazol-1-yl)-N-(pyridin-3-ylmethylideneamino)propanamide
CID 742331
3-(benzotriazol-1-yl)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136721169
3-(benzotriazol-1-yl)-N-(3-methoxyphenyl)propanamide
CID 863088
3-(benzotriazol-1-yl)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]propanamide
CID 136757604
2-(benzotriazol-1-yl)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 8976200
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
3-(benzotriazol-1-yl)-N-(thiophen-2-ylmethylideneamino)propanamide
CID 742345
3-(4,5-diphenylimidazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide
CID 35583303
3-(benzotriazol-1-yl)-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]propanamide
CID 3703336

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide (CID 5424028) is 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide is COc1cccc(/C=N\NC(=O)CCn2nnc3ccccc32)c1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?
The InChIKey is YKQMXHZRBRBMMG-PDGQHHTCSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-24-14-6-4-5-13(11-14)12-18-20-17(23)9-10-22-16-8-3-2-7-15(16)19-21-22/h2-8,11-12H,9-10H2,1H3,(H,20,23)/b18-12-.
What are the key properties of 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide?
3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide has a molecular weight of 323.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[(Z)-(3-methoxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 5424028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).