1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C22H27N5O3 — CID 172971771

IUPAC1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCCCO/N=C(\C)c1ccc(OCc2ccccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C22H27N5O3/c1-5-6-13-30-23-17(3)18-11-12-21(16(2)14-18)29-15-19-9-7-8-10-20(19)27-22(28)26(4)24-25-27/h7-12,14H,5-6,13,15H2,1-4H3/b23-17+
InChIKeyBQDOUKVNIPOLIX-HAVVHWLPSA-N
MW409.49 g/mol
LogP3.39
Rot. Bonds9

About 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 172971771) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID172971771
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCCCCO/N=C(\C)c1ccc(OCc2ccccc2-n2nnn(C)c2=O)c(C)c1
InChIInChI=1S/C22H27N5O3/c1-5-6-13-30-23-17(3)18-11-12-21(16(2)14-18)29-15-19-9-7-8-10-20(19)27-22(28)26(4)24-25-27/h7-12,14H,5-6,13,15H2,1-4H3/b23-17+
InChIKeyBQDOUKVNIPOLIX-HAVVHWLPSA-N
XLogP3.39
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.39
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118522258
1-[2-[[4-[(Z)-N-[(2-chlorophenyl)methoxy]-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172938052
1-[3-ethoxy-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 172966876
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118412121
1-[2-[(2-ethyl-4-hydroxyphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 90266775
1-[2-[(2-ethyl-4-methylphenoxy)methyl]phenyl]-4-methyltetrazol-5-one
CID 118967377
1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367349
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-methylphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
CID 118411937
1-[2-[[4-(6-chloro-2-pyridinyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367390
1-methyl-4-[2-(phenoxymethyl)phenyl]tetrazol-5-one
CID 134251488
1-[2-[[2-bromo-4-(N-methoxy-C-methylcarbonimidoyl)phenoxy]methyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 90262002

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 172971771) is 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CCCCO/N=C(\C)c1ccc(OCc2ccccc2-n2nnn(C)c2=O)c(C)c1.
What is the InChIKey of 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is BQDOUKVNIPOLIX-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-5-6-13-30-23-17(3)18-11-12-21(16(2)14-18)29-15-19-9-7-8-10-20(19)27-22(28)26(4)24-25-27/h7-12,14H,5-6,13,15H2,1-4H3/b23-17+.
What are the key properties of 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 409.49 g/mol, XLogP of 3.39, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(E)-N-butoxy-C-methylcarbonimidoyl]-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 172971771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).