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

C19H20N6O5 — CID 13482096

IUPAC2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1O
InChIInChI=1S/C19H20N6O5/c1-28-15-6-4-12(8-14(15)26)10-20-21-18(27)11-25-23-19(22-24-25)13-5-7-16(29-2)17(9-13)30-3/h4-10,26H,11H2,1-3H3,(H,21,27)/b20-10+
InChIKeyHPEHAKGEOONIMA-KEBDBYFISA-N
MW412.41 g/mol
LogP1.22
Rot. Bonds8

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

2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 13482096) has the molecular formula C19H20N6O5 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
PubChem CID13482096
Molecular FormulaC19H20N6O5
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC Name2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N/NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1O
InChIInChI=1S/C19H20N6O5/c1-28-15-6-4-12(8-14(15)26)10-20-21-18(27)11-25-23-19(22-24-25)13-5-7-16(29-2)17(9-13)30-3/h4-10,26H,11H2,1-3H3,(H,21,27)/b20-10+
InChIKeyHPEHAKGEOONIMA-KEBDBYFISA-N
XLogP1.22
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide (CID 13482096) is 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N/NC(=O)Cn2nnc(-c3ccc(OC)c(OC)c3)n2)cc1O.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is HPEHAKGEOONIMA-KEBDBYFISA-N. The full InChI is InChI=1S/C19H20N6O5/c1-28-15-6-4-12(8-14(15)26)10-20-21-18(27)11-25-23-19(22-24-25)13-5-7-16(29-2)17(9-13)30-3/h4-10,26H,11H2,1-3H3,(H,21,27)/b20-10+.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide?
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 412.41 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 13482096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).