1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

C23H27N5O3 — CID 118486617

IUPAC1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1cc(C)c(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C23H27N5O3/c1-14-12-22(15(2)11-19(14)16(3)24-30-5)31-13-20-18(17-9-10-17)7-6-8-21(20)28-23(29)27(4)25-26-28/h6-8,11-12,17H,9-10,13H2,1-5H3
InChIKeyYLCPHOYCHQICRJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.41
Rot. Bonds7

About 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one

1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (PubChem CID 118486617) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
PubChem CID118486617
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
SMILESCON=C(C)c1cc(C)c(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)cc1C
InChIInChI=1S/C23H27N5O3/c1-14-12-22(15(2)11-19(14)16(3)24-30-5)31-13-20-18(17-9-10-17)7-6-8-21(20)28-23(29)27(4)25-26-28/h6-8,11-12,17H,9-10,13H2,1-5H3
InChIKeyYLCPHOYCHQICRJ-UHFFFAOYSA-N
XLogP3.41
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one (CID 118486617) is 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is CON=C(C)c1cc(C)c(OCc2c(C3CC3)cccc2-n2nnn(C)c2=O)cc1C.
What is the InChIKey of 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
The InChIKey is YLCPHOYCHQICRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-12-22(15(2)11-19(14)16(3)24-30-5)31-13-20-18(17-9-10-17)7-6-8-21(20)28-23(29)27(4)25-26-28/h6-8,11-12,17H,9-10,13H2,1-5H3.
What are the key properties of 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one?
1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one has a molecular weight of 421.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyclopropyl-2-[[4-(N-methoxy-C-methylcarbonimidoyl)-2,5-dimethylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118486617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).