1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C14H19N5O3 — CID 118459478

IUPAC1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCCC(C)=NOCc1c(OC)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C14H19N5O3/c1-5-10(2)15-22-9-11-12(7-6-8-13(11)21-4)19-14(20)18(3)16-17-19/h6-8H,5,9H2,1-4H3
InChIKeyRGDPGCGBNRVDLX-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.28
Rot. Bonds6

About 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 118459478) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID118459478
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCCC(C)=NOCc1c(OC)cccc1-n1nnn(C)c1=O
InChIInChI=1S/C14H19N5O3/c1-5-10(2)15-22-9-11-12(7-6-8-13(11)21-4)19-14(20)18(3)16-17-19/h6-8H,5,9H2,1-4H3
InChIKeyRGDPGCGBNRVDLX-UHFFFAOYSA-N
XLogP1.28
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.28
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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Related Compounds

1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 140694636
1-[3-ethenyl-2-[(pentan-2-ylideneamino)oxymethyl]phenyl]-4-methyltetrazol-5-one
CID 118459485
methyl N-[[2-methoxy-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318263
1-[3-methoxy-2-(1,3,5-triazin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707086
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-[3-methoxy-2-(pyridin-2-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140707211
1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 90262002
1-methyl-4-[3-methyl-2-[[1-(4-methylphenyl)propylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118459385
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[2-[[2,3-dimethyl-4-(3-methylpyrazol-1-yl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118236360

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 118459478) is 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is CCC(C)=NOCc1c(OC)cccc1-n1nnn(C)c1=O.
What is the InChIKey of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is RGDPGCGBNRVDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-5-10(2)15-22-9-11-12(7-6-8-13(11)21-4)19-14(20)18(3)16-17-19/h6-8H,5,9H2,1-4H3.
What are the key properties of 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 305.34 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118459478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).