2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C23H19ClFN5O3 — CID 4647271

IUPAC2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nnc3ccccc32)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H19ClFN5O3/c1-32-22-11-15(9-10-21(22)33-14-16-17(24)5-4-6-18(16)25)12-26-28-23(31)13-30-20-8-3-2-7-19(20)27-29-30/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyQJKSHUDCTPUUDL-UHFFFAOYSA-N
MW467.89 g/mol
LogP3.96
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 4647271) has the molecular formula C23H19ClFN5O3 and a molecular weight of 467.89 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID4647271
Molecular FormulaC23H19ClFN5O3
Molecular Weight467.89 g/mol
Exact Mass467.12
IUPAC Name2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nnc3ccccc32)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H19ClFN5O3/c1-32-22-11-15(9-10-21(22)33-14-16-17(24)5-4-6-18(16)25)12-26-28-23(31)13-30-20-8-3-2-7-19(20)27-29-30/h2-12H,13-14H2,1H3,(H,28,31)
InChIKeyQJKSHUDCTPUUDL-UHFFFAOYSA-N
XLogP3.96
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300427
2-amino-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110339039
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
2-(benzotriazol-1-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 1110815
N'-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-(5-chloro-2-methoxyphenyl)oxamide
CID 19661226
2-(1H-benzimidazol-2-ylsulfanyl)-N-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 46300424
2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
CID 28821780
2-(benzotriazol-1-yl)-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 6897679
N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110507173
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 6166955
2-(benzotriazol-1-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]propanamide
CID 5172148

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 4647271) is 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)Cn2nnc3ccccc32)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is QJKSHUDCTPUUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O3/c1-32-22-11-15(9-10-21(22)33-14-16-17(24)5-4-6-18(16)25)12-26-28-23(31)13-30-20-8-3-2-7-19(20)27-29-30/h2-12H,13-14H2,1H3,(H,28,31).
What are the key properties of 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 467.89 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 4647271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).