1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C19H20BrN5O4 — CID 90262002

IUPAC1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(Br)c1
InChIInChI=1S/C19H20BrN5O4/c1-12(21-28-4)13-8-9-18(15(20)10-13)29-11-14-16(6-5-7-17(14)27-3)25-19(26)24(2)22-23-25/h5-10H,11H2,1-4H3
InChIKeyYWYFOARIFVDCIW-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.69
Rot. Bonds7

About 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 90262002) has the molecular formula C19H20BrN5O4 and a molecular weight of 462.30 g/mol. Its IUPAC name is 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID90262002
Molecular FormulaC19H20BrN5O4
Molecular Weight462.30 g/mol
Exact Mass461.07
IUPAC Name1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(Br)c1
InChIInChI=1S/C19H20BrN5O4/c1-12(21-28-4)13-8-9-18(15(20)10-13)29-11-14-16(6-5-7-17(14)27-3)25-19(26)24(2)22-23-25/h5-10H,11H2,1-4H3
InChIKeyYWYFOARIFVDCIW-UHFFFAOYSA-N
XLogP2.69
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[3-methoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966878
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258
1-[2-[(4-acetyl-2-bromophenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262178
1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 140694636
1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118459478
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236270
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
1-[2-[(2-bromo-4-methylphenoxy)methyl]-3-(trifluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 118300680
1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707086
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 118486617
1-[3-bromo-2-[(4-hydroxy-2-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90262136

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 90262002) is 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is CON=C(C)c1ccc(OCc2c(OC)cccc2-n2nnn(C)c2=O)c(Br)c1.
What is the InChIKey of 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is YWYFOARIFVDCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O4/c1-12(21-28-4)13-8-9-18(15(20)10-13)29-11-14-16(6-5-7-17(14)27-3)25-19(26)24(2)22-23-25/h5-10H,11H2,1-4H3.
What are the key properties of 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 462.30 g/mol, XLogP of 2.69, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 90262002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).