2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide

C18H18N6O4 — CID 13482094

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N/N=C/c3cccc(O)c3)n2)cc1OC
InChIInChI=1S/C18H18N6O4/c1-27-15-7-6-13(9-16(15)28-2)18-21-23-24(22-18)11-17(26)20-19-10-12-4-3-5-14(25)8-12/h3-10,25H,11H2,1-2H3,(H,20,26)/b19-10+
InChIKeySDJLPTBKDHHYSJ-VXLYETTFSA-N
MW382.38 g/mol
LogP1.21
Rot. Bonds7

About 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 13482094) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
PubChem CID13482094
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N/N=C/c3cccc(O)c3)n2)cc1OC
InChIInChI=1S/C18H18N6O4/c1-27-15-7-6-13(9-16(15)28-2)18-21-23-24(22-18)11-17(26)20-19-10-12-4-3-5-14(25)8-12/h3-10,25H,11H2,1-2H3,(H,20,26)/b19-10+
InChIKeySDJLPTBKDHHYSJ-VXLYETTFSA-N
XLogP1.21
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide (CID 13482094) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide is COc1ccc(-c2nnn(CC(=O)N/N=C/c3cccc(O)c3)n2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is SDJLPTBKDHHYSJ-VXLYETTFSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-27-15-7-6-13(9-16(15)28-2)18-21-23-24(22-18)11-17(26)20-19-10-12-4-3-5-14(25)8-12/h3-10,25H,11H2,1-2H3,(H,20,26)/b19-10+.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 382.38 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 13482094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).