2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide

C21H18ClN5O3 — CID 28821780

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
SMILESCc1cccc(Cl)c1COc1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)o1
InChIInChI=1S/C21H18ClN5O3/c1-14-5-4-6-17(22)16(14)13-29-21-10-9-15(30-21)11-23-25-20(28)12-27-19-8-3-2-7-18(19)24-26-27/h2-11H,12-13H2,1H3,(H,25,28)/b23-11-
InChIKeyNAJLDQDGUHIGJB-KSEXSDGBSA-N
MW423.86 g/mol
LogP3.72
Rot. Bonds7

About 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide (PubChem CID 28821780) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
PubChem CID28821780
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
SMILESCc1cccc(Cl)c1COc1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)o1
InChIInChI=1S/C21H18ClN5O3/c1-14-5-4-6-17(22)16(14)13-29-21-10-9-15(30-21)11-23-25-20(28)12-27-19-8-3-2-7-18(19)24-26-27/h2-11H,12-13H2,1H3,(H,25,28)/b23-11-
InChIKeyNAJLDQDGUHIGJB-KSEXSDGBSA-N
XLogP3.72
TPSA94.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.72
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-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide
CID 17048047
2-(benzotriazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 4647271
2-(benzotriazol-1-yl)-N-[(4-chlorophenyl)methylideneamino]acetamide
CID 689343
4-(4-bromoanilino)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]butanamide
CID 28821792
2-(benzotriazol-1-yl)-N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]acetamide
CID 5412735
2-(benzotriazol-1-yl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 5397340
N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 98454739
N-[(E)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17048048
2-(benzotriazol-1-yl)-N-(pyridin-4-ylmethylideneamino)acetamide
CID 4004517
2-(benzotriazol-1-yl)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 6014121
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide (CID 28821780) is 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide is Cc1cccc(Cl)c1COc1ccc(/C=N\NC(=O)Cn2nnc3ccccc32)o1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
The InChIKey is NAJLDQDGUHIGJB-KSEXSDGBSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-14-5-4-6-17(22)16(14)13-29-21-10-9-15(30-21)11-23-25-20(28)12-27-19-8-3-2-7-18(19)24-26-27/h2-11H,12-13H2,1H3,(H,25,28)/b23-11-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide has a molecular weight of 423.86 g/mol, XLogP of 3.72, 7 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-[(Z)-[5-[(2-chloro-6-methylphenyl)methoxy]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 28821780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).