1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one

C20H23N5O2 — CID 118459385

IUPAC1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(C)cc1
InChIInChI=1S/C20H23N5O2/c1-5-18(16-11-9-14(2)10-12-16)21-27-13-17-15(3)7-6-8-19(17)25-20(26)24(4)22-23-25/h6-12H,5,13H2,1-4H3
InChIKeyRWAZVBGLDSSEGL-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.91
Rot. Bonds6

About 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118459385) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118459385
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(C)cc1
InChIInChI=1S/C20H23N5O2/c1-5-18(16-11-9-14(2)10-12-16)21-27-13-17-15(3)7-6-8-19(17)25-20(26)24(4)22-23-25/h6-12H,5,13H2,1-4H3
InChIKeyRWAZVBGLDSSEGL-UHFFFAOYSA-N
XLogP2.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118459385) is 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one is CCC(=NOCc1c(C)cccc1-n1nnn(C)c1=O)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is RWAZVBGLDSSEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-5-18(16-11-9-14(2)10-12-16)21-27-13-17-15(3)7-6-8-19(17)25-20(26)24(4)22-23-25/h6-12H,5,13H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 365.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118459385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).