[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate

C18H26BrN5O2 — CID 123256772

IUPAC[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate
SMILESC/N=C/C/N=C(\CC(C)O)Oc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C18H26BrN5O2/c1-12(25)10-15(21-9-8-20-5)26-14-7-6-13-17(16(14)19)22-23-24(13)11-18(2,3)4/h6-8,12,25H,9-11H2,1-5H3/b20-8+,21-15+
InChIKeyMQDRJRNRETVPOY-BEPYMYGUSA-N
MW424.34 g/mol
LogP3.49
Rot. Bonds6

About [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate

[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate (PubChem CID 123256772) has the molecular formula C18H26BrN5O2 and a molecular weight of 424.34 g/mol. Its IUPAC name is [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate.

Molecular Properties

Compound Name[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate
PubChem CID123256772
Molecular FormulaC18H26BrN5O2
Molecular Weight424.34 g/mol
Exact Mass423.13
IUPAC Name[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate
SMILESC/N=C/C/N=C(\CC(C)O)Oc1ccc2c(nnn2CC(C)(C)C)c1Br
InChIInChI=1S/C18H26BrN5O2/c1-12(25)10-15(21-9-8-20-5)26-14-7-6-13-17(16(14)19)22-23-24(13)11-18(2,3)4/h6-8,12,25H,9-11H2,1-5H3/b20-8+,21-15+
InChIKeyMQDRJRNRETVPOY-BEPYMYGUSA-N
XLogP3.49
TPSA84.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate?
The IUPAC name of [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate (CID 123256772) is [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate.
What is the SMILES notation for [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate?
The canonical SMILES for [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate is C/N=C/C/N=C(\CC(C)O)Oc1ccc2c(nnn2CC(C)(C)C)c1Br.
What is the InChIKey of [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate?
The InChIKey is MQDRJRNRETVPOY-BEPYMYGUSA-N. The full InChI is InChI=1S/C18H26BrN5O2/c1-12(25)10-15(21-9-8-20-5)26-14-7-6-13-17(16(14)19)22-23-24(13)11-18(2,3)4/h6-8,12,25H,9-11H2,1-5H3/b20-8+,21-15+.
What are the key properties of [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate?
[4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate has a molecular weight of 424.34 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2,2-dimethylpropyl)benzotriazol-5-yl] 3-hydroxy-N-(2-methyliminoethyl)butanimidate is sourced from PubChem (CID 123256772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).