1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

C23H29N5O3 — CID 118412121

IUPAC1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCCCCOc1cccc(C(C)=NOCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C23H29N5O3/c1-5-6-7-14-30-20-12-9-11-19(15-20)18(3)24-31-16-21-17(2)10-8-13-22(21)28-23(29)27(4)25-26-28/h8-13,15H,5-7,14,16H2,1-4H3
InChIKeyCFCIZZBKVVYGPE-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.78
Rot. Bonds10

About 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one

1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (PubChem CID 118412121) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.

Molecular Properties

Compound Name1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
PubChem CID118412121
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one
SMILESCCCCCOc1cccc(C(C)=NOCc2c(C)cccc2-n2nnn(C)c2=O)c1
InChIInChI=1S/C23H29N5O3/c1-5-6-7-14-30-20-12-9-11-19(15-20)18(3)24-31-16-21-17(2)10-8-13-22(21)28-23(29)27(4)25-26-28/h8-13,15H,5-7,14,16H2,1-4H3
InChIKeyCFCIZZBKVVYGPE-UHFFFAOYSA-N
XLogP3.78
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.78
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The IUPAC name of 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one (CID 118412121) is 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one.
What is the SMILES notation for 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The canonical SMILES for 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is CCCCCOc1cccc(C(C)=NOCc2c(C)cccc2-n2nnn(C)c2=O)c1.
What is the InChIKey of 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
The InChIKey is CFCIZZBKVVYGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-5-6-7-14-30-20-12-9-11-19(15-20)18(3)24-31-16-21-17(2)10-8-13-22(21)28-23(29)27(4)25-26-28/h8-13,15H,5-7,14,16H2,1-4H3.
What are the key properties of 1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one?
1-methyl-4-[3-methyl-2-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one has a molecular weight of 423.52 g/mol, XLogP of 3.78, 10 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-[[1-(3-pentoxyphenyl)ethylideneamino]oxymethyl]phenyl]tetrazol-5-one is sourced from PubChem (CID 118412121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).