2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide

C18H17F2N5O3 — CID 8978606

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C18H17F2N5O3/c1-2-27-16-9-12(7-8-15(16)28-18(19)20)10-21-23-17(26)11-25-14-6-4-3-5-13(14)22-24-25/h3-10,18H,2,11H2,1H3,(H,23,26)/b21-10-
InChIKeyVRAZQFDQNZLPNO-FBHDLOMBSA-N
MW389.36 g/mol
LogP2.58
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 8978606) has the molecular formula C18H17F2N5O3 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide
PubChem CID8978606
Molecular FormulaC18H17F2N5O3
Molecular Weight389.36 g/mol
Exact Mass389.13
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1OC(F)F
InChIInChI=1S/C18H17F2N5O3/c1-2-27-16-9-12(7-8-15(16)28-18(19)20)10-21-23-17(26)11-25-14-6-4-3-5-13(14)22-24-25/h3-10,18H,2,11H2,1H3,(H,23,26)/b21-10-
InChIKeyVRAZQFDQNZLPNO-FBHDLOMBSA-N
XLogP2.58
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide (CID 8978606) is 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1OC(F)F.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide?
The InChIKey is VRAZQFDQNZLPNO-FBHDLOMBSA-N. The full InChI is InChI=1S/C18H17F2N5O3/c1-2-27-16-9-12(7-8-15(16)28-18(19)20)10-21-23-17(26)11-25-14-6-4-3-5-13(14)22-24-25/h3-10,18H,2,11H2,1H3,(H,23,26)/b21-10-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 389.36 g/mol, XLogP of 2.58, 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-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 8978606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).