1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C23H29N5O4 — CID 118522258

IUPAC1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCCCCO/N=C(\C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C23H29N5O4/c1-6-7-13-32-24-17(3)18-11-12-21(16(2)14-18)31-15-19-20(9-8-10-22(19)30-5)28-23(29)27(4)25-26-28/h8-12,14H,6-7,13,15H2,1-5H3/b24-17+
InChIKeyQJEDHOFCLLBOOM-JJIBRWJFSA-N
MW439.52 g/mol
LogP3.40
Rot. Bonds10

About 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 118522258) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID118522258
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCCCCO/N=C(\C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C23H29N5O4/c1-6-7-13-32-24-17(3)18-11-12-21(16(2)14-18)31-15-19-20(9-8-10-22(19)30-5)28-23(29)27(4)25-26-28/h8-12,14H,6-7,13,15H2,1-5H3/b24-17+
InChIKeyQJEDHOFCLLBOOM-JJIBRWJFSA-N
XLogP3.40
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 118522258) is 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is CCCCO/N=C(\C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is QJEDHOFCLLBOOM-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-6-7-13-32-24-17(3)18-11-12-21(16(2)14-18)31-15-19-20(9-8-10-22(19)30-5)28-23(29)27(4)25-26-28/h8-12,14H,6-7,13,15H2,1-5H3/b24-17+.
What are the key properties of 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 439.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118522258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).