N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide

C22H26FN5O4 — CID 58501937

IUPACN-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide
SMILESCCCCOc1ccc(C)cc1N(CC)C(=O)n1nnn(-c2c(F)cccc2OC)c1=O
InChIInChI=1S/C22H26FN5O4/c1-5-7-13-32-18-12-11-15(3)14-17(18)26(6-2)21(29)28-22(30)27(24-25-28)20-16(23)9-8-10-19(20)31-4/h8-12,14H,5-7,13H2,1-4H3
InChIKeyUZDOLCWQPVWAGU-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.56
Rot. Bonds8

About N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide

N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide (PubChem CID 58501937) has the molecular formula C22H26FN5O4 and a molecular weight of 443.48 g/mol. Its IUPAC name is N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound NameN-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide
PubChem CID58501937
Molecular FormulaC22H26FN5O4
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC NameN-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide
SMILESCCCCOc1ccc(C)cc1N(CC)C(=O)n1nnn(-c2c(F)cccc2OC)c1=O
InChIInChI=1S/C22H26FN5O4/c1-5-7-13-32-18-12-11-15(3)14-17(18)26(6-2)21(29)28-22(30)27(24-25-28)20-16(23)9-8-10-19(20)31-4/h8-12,14H,5-7,13H2,1-4H3
InChIKeyUZDOLCWQPVWAGU-UHFFFAOYSA-N
XLogP3.56
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide?
The IUPAC name of N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide (CID 58501937) is N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide?
The canonical SMILES for N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide is CCCCOc1ccc(C)cc1N(CC)C(=O)n1nnn(-c2c(F)cccc2OC)c1=O.
What is the InChIKey of N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide?
The InChIKey is UZDOLCWQPVWAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O4/c1-5-7-13-32-18-12-11-15(3)14-17(18)26(6-2)21(29)28-22(30)27(24-25-28)20-16(23)9-8-10-19(20)31-4/h8-12,14H,5-7,13H2,1-4H3.
What are the key properties of N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide?
N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxy-5-methylphenyl)-N-ethyl-4-(2-fluoro-6-methoxyphenyl)-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58501937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).