2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C23H21N5O3 — CID 6043623

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1OCc1ccccc1
InChIInChI=1S/C23H21N5O3/c1-30-22-13-18(11-12-21(22)31-16-17-7-3-2-4-8-17)14-24-26-23(29)15-28-20-10-6-5-9-19(20)25-27-28/h2-14H,15-16H2,1H3,(H,26,29)/b24-14-
InChIKeySYNABHNAPBBJLG-OYKKKHCWSA-N
MW415.45 g/mol
LogP3.17
Rot. Bonds8

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

2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 6043623) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID6043623
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1OCc1ccccc1
InChIInChI=1S/C23H21N5O3/c1-30-22-13-18(11-12-21(22)31-16-17-7-3-2-4-8-17)14-24-26-23(29)15-28-20-10-6-5-9-19(20)25-27-28/h2-14H,15-16H2,1H3,(H,26,29)/b24-14-
InChIKeySYNABHNAPBBJLG-OYKKKHCWSA-N
XLogP3.17
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.17
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)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 6043623) is 2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cn2nnc3ccccc32)ccc1OCc1ccccc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is SYNABHNAPBBJLG-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-30-22-13-18(11-12-21(22)31-16-17-7-3-2-4-8-17)14-24-26-23(29)15-28-20-10-6-5-9-19(20)25-27-28/h2-14H,15-16H2,1H3,(H,26,29)/b24-14-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 415.45 g/mol, XLogP of 3.17, 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)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 6043623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).