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

C20H23N5O3 — CID 118480788

IUPAC1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCO/N=C(\C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C20H23N5O3/c1-13-7-6-8-19(25-20(26)24(4)22-23-25)18(13)12-28-16-9-10-17(14(2)11-16)15(3)21-27-5/h6-11H,12H2,1-5H3/b21-15+
InChIKeyPQDRXQYVVLKHPB-RCCKNPSSSA-N
MW381.44 g/mol
LogP2.53
Rot. Bonds6

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

1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (PubChem CID 118480788) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
PubChem CID118480788
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
SMILESCO/N=C(\C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C20H23N5O3/c1-13-7-6-8-19(25-20(26)24(4)22-23-25)18(13)12-28-16-9-10-17(14(2)11-16)15(3)21-27-5/h6-11H,12H2,1-5H3/b21-15+
InChIKeyPQDRXQYVVLKHPB-RCCKNPSSSA-N
XLogP2.53
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one (CID 118480788) is 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is CO/N=C(\C)c1ccc(OCc2c(C)cccc2-n2nnn(C)c2=O)cc1C.
What is the InChIKey of 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
The InChIKey is PQDRXQYVVLKHPB-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-7-6-8-19(25-20(26)24(4)22-23-25)18(13)12-28-16-9-10-17(14(2)11-16)15(3)21-27-5/h6-11H,12H2,1-5H3/b21-15+.
What are the key properties of 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one has a molecular weight of 381.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118480788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).