2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

C22H18BrN5O2 — CID 6083500

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C\c1ccccc1OCc1cccc(Br)c1
InChIInChI=1S/C22H18BrN5O2/c23-18-8-5-6-16(12-18)15-30-21-11-4-1-7-17(21)13-24-26-22(29)14-28-20-10-3-2-9-19(20)25-27-28/h1-13H,14-15H2,(H,26,29)/b24-13-
InChIKeyFWEAPPBZFAGZGJ-CFRMEGHHSA-N
MW464.32 g/mol
LogP3.92
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 6083500) has the molecular formula C22H18BrN5O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
PubChem CID6083500
Molecular FormulaC22H18BrN5O2
Molecular Weight464.32 g/mol
Exact Mass463.06
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
SMILESO=C(Cn1nnc2ccccc21)N/N=C\c1ccccc1OCc1cccc(Br)c1
InChIInChI=1S/C22H18BrN5O2/c23-18-8-5-6-16(12-18)15-30-21-11-4-1-7-17(21)13-24-26-22(29)14-28-20-10-3-2-9-19(20)25-27-28/h1-13H,14-15H2,(H,26,29)/b24-13-
InChIKeyFWEAPPBZFAGZGJ-CFRMEGHHSA-N
XLogP3.92
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.92
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

N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(tetrazol-1-yl)acetamide
CID 6030285
2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
2-(benzotriazol-2-yl)-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5497892
N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]quinoline-2-carboxamide
CID 3438844
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
2-(benzotriazol-1-yl)-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]acetamide
CID 1219430
2-[(Z)-[[2-(benzotriazol-1-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6115175
3-(benzotriazol-1-yl)-N-[(2-ethoxyphenyl)methylideneamino]propanamide
CID 742329
2-(3-bromophenoxy)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190475
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679
2-(benzotriazol-1-yl)-N-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]acetamide
CID 135846263

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 6083500) is 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(Cn1nnc2ccccc21)N/N=C\c1ccccc1OCc1cccc(Br)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
The InChIKey is FWEAPPBZFAGZGJ-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H18BrN5O2/c23-18-8-5-6-16(12-18)15-30-21-11-4-1-7-17(21)13-24-26-22(29)14-28-20-10-3-2-9-19(20)25-27-28/h1-13H,14-15H2,(H,26,29)/b24-13-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 464.32 g/mol, XLogP of 3.92, 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)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 6083500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).