1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one

C21H23N5O3 — CID 91754704

IUPAC1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=CCO/N=C(\C)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C21H23N5O3/c1-5-12-29-22-16(3)17-9-7-10-18(13-17)28-14-19-15(2)8-6-11-20(19)26-21(27)25(4)23-24-26/h5-11,13H,1,12,14H2,2-4H3/b22-16+
InChIKeyLABCSUYWMUTBAK-CJLVFECKSA-N
MW393.45 g/mol
LogP2.78
Rot. Bonds8

About 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 91754704) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID91754704
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=CCO/N=C(\C)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C21H23N5O3/c1-5-12-29-22-16(3)17-9-7-10-18(13-17)28-14-19-15(2)8-6-11-20(19)26-21(27)25(4)23-24-26/h5-11,13H,1,12,14H2,2-4H3/b22-16+
InChIKeyLABCSUYWMUTBAK-CJLVFECKSA-N
XLogP2.78
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122492527
1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122492517
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121
1-methyl-4-[3-methyl-2-[[3-[(Z)-C-methyl-N-[[2-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 172930190
1-[2-[(3-benzoylphenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049184
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
1-[2-[[3-(4-methoxyphenyl)phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118965502
1-[2-[[3-[(4-chlorophenyl)methoxy]phenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118049208
1-methyl-4-[3-methyl-2-[[3-(3,4,5-trifluorophenyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 118907869

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one (CID 91754704) is 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is C=CCO/N=C(\C)c1cccc(OCc2c(C)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is LABCSUYWMUTBAK-CJLVFECKSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-5-12-29-22-16(3)17-9-7-10-18(13-17)28-14-19-15(2)8-6-11-20(19)26-21(27)25(4)23-24-26/h5-11,13H,1,12,14H2,2-4H3/b22-16+.
What are the key properties of 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 393.45 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-methyl-2-[[3-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 91754704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).