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

C22H25N5O3 — CID 122492517

IUPAC1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=CCON=C(C)c1ccc(C)c(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C22H25N5O3/c1-6-12-30-23-17(4)18-11-10-16(3)21(13-18)29-14-19-15(2)8-7-9-20(19)27-22(28)26(5)24-25-27/h6-11,13H,1,12,14H2,2-5H3
InChIKeyKVWGWECUBBGJJK-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.09
Rot. Bonds8

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

1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one (PubChem CID 122492517) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
PubChem CID122492517
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
SMILESC=CCON=C(C)c1ccc(C)c(OCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C22H25N5O3/c1-6-12-30-23-17(4)18-11-10-16(3)21(13-18)29-14-19-15(2)8-7-9-20(19)27-22(28)26(5)24-25-27/h6-11,13H,1,12,14H2,2-5H3
InChIKeyKVWGWECUBBGJJK-UHFFFAOYSA-N
XLogP3.09
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.09
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-[(E)-C-methyl-N-prop-2-enoxycarbonimidoyl]phenoxy]methyl]phenyl]tetrazol-5-one
CID 91754704
1-methyl-4-[3-methyl-2-[[1-(3-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-methyl-4-[3-methyl-2-[[3-(C-phenyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one
CID 122492527
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
1-methyl-4-[3-methyl-2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118279047
N-methyl-N-[3-[C-methyl-N-[[2-methyl-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbonimidoyl]phenyl]acetamide
CID 123457355
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258
1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-[2-[(4-acetyl-2-bromophenoxy)methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 90262178
1-[2-[[4-[(E)-3-(dimethylamino)prop-2-enoyl]-2-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118236353
1-[2-[[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-3-methylphenoxy]methyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118480788

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one (CID 122492517) is 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one is C=CCON=C(C)c1ccc(C)c(OCc2c(C)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
The InChIKey is KVWGWECUBBGJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-6-12-30-23-17(4)18-11-10-16(3)21(13-18)29-14-19-15(2)8-7-9-20(19)27-22(28)26(5)24-25-27/h6-11,13H,1,12,14H2,2-5H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one has a molecular weight of 407.47 g/mol, XLogP of 3.09, 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-[[2-methyl-5-(C-methyl-N-prop-2-enoxycarbonimidoyl)phenoxy]methyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 122492517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).