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

C18H17ClN6O4 — CID 137101711

IUPAC2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2nnc(-c3ccccc3Cl)n2)cc(OC)c1O
InChIInChI=1S/C18H17ClN6O4/c1-28-14-7-11(8-15(29-2)17(14)27)9-20-21-16(26)10-25-23-18(22-24-25)12-5-3-4-6-13(12)19/h3-9,27H,10H2,1-2H3,(H,21,26)/b20-9-
InChIKeyCOJLJUOXSIJYLQ-UKWGHVSLSA-N
MW416.83 g/mol
LogP1.87
Rot. Bonds7

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

2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 137101711) has the molecular formula C18H17ClN6O4 and a molecular weight of 416.83 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID137101711
Molecular FormulaC18H17ClN6O4
Molecular Weight416.83 g/mol
Exact Mass416.10
IUPAC Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N\NC(=O)Cn2nnc(-c3ccccc3Cl)n2)cc(OC)c1O
InChIInChI=1S/C18H17ClN6O4/c1-28-14-7-11(8-15(29-2)17(14)27)9-20-21-16(26)10-25-23-18(22-24-25)12-5-3-4-6-13(12)19/h3-9,27H,10H2,1-2H3,(H,21,26)/b20-9-
InChIKeyCOJLJUOXSIJYLQ-UKWGHVSLSA-N
XLogP1.87
TPSA123.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.83
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3688564
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8524149
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 73253796
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 5435384
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 6322985
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
N-(3-chloro-4-methoxyphenyl)-2-[5-(2-methylphenyl)tetrazol-2-yl]acetamide
CID 7634847
2-(5-aminotetrazol-2-yl)-N-[(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 948256
[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 171985576
N-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3886610
[2-methoxy-4-[[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 4599529

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide (CID 137101711) is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N\NC(=O)Cn2nnc(-c3ccccc3Cl)n2)cc(OC)c1O.
What is the InChIKey of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is COJLJUOXSIJYLQ-UKWGHVSLSA-N. The full InChI is InChI=1S/C18H17ClN6O4/c1-28-14-7-11(8-15(29-2)17(14)27)9-20-21-16(26)10-25-23-18(22-24-25)12-5-3-4-6-13(12)19/h3-9,27H,10H2,1-2H3,(H,21,26)/b20-9-.
What are the key properties of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide?
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 416.83 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137101711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).