N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

C20H22FN7O2 — CID 135699768

IUPACN-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
SMILESCCN(CC)c1ccc(O)c(/C=N/NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H22FN7O2/c1-3-27(4-2)17-9-10-18(29)15(11-17)12-22-23-19(30)13-28-25-20(24-26-28)14-5-7-16(21)8-6-14/h5-12,29H,3-4,13H2,1-2H3,(H,23,30)/b22-12+
InChIKeyUHCYRBYIVXXXRY-WSDLNYQXSA-N
MW411.44 g/mol
LogP2.18
Rot. Bonds8

About N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide

N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide (PubChem CID 135699768) has the molecular formula C20H22FN7O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
PubChem CID135699768
Molecular FormulaC20H22FN7O2
Molecular Weight411.44 g/mol
Exact Mass411.18
IUPAC NameN-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
SMILESCCN(CC)c1ccc(O)c(/C=N/NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C20H22FN7O2/c1-3-27(4-2)17-9-10-18(29)15(11-17)12-22-23-19(30)13-28-25-20(24-26-28)14-5-7-16(21)8-6-14/h5-12,29H,3-4,13H2,1-2H3,(H,23,30)/b22-12+
InChIKeyUHCYRBYIVXXXRY-WSDLNYQXSA-N
XLogP2.18
TPSA108.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide (CID 135699768) is N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide is CCN(CC)c1ccc(O)c(/C=N/NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
The InChIKey is UHCYRBYIVXXXRY-WSDLNYQXSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-3-27(4-2)17-9-10-18(29)15(11-17)12-22-23-19(30)13-28-25-20(24-26-28)14-5-7-16(21)8-6-14/h5-12,29H,3-4,13H2,1-2H3,(H,23,30)/b22-12+.
What are the key properties of N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide?
N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide has a molecular weight of 411.44 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 135699768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).