[4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate

C19H21N5O2 — CID 87639607

IUPAC[4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate
SMILESCN1CCC(Nc2cccc3c2nnn3OC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N5O2/c1-23-12-10-15(11-13-23)20-16-8-5-9-17-18(16)21-22-24(17)26-19(25)14-6-3-2-4-7-14/h2-9,15,20H,10-13H2,1H3
InChIKeyIFYNVMWURSMDKL-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.21
Rot. Bonds4

About [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate

[4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate (PubChem CID 87639607) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate.

Molecular Properties

Compound Name[4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate
PubChem CID87639607
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name[4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate
SMILESCN1CCC(Nc2cccc3c2nnn3OC(=O)c2ccccc2)CC1
InChIInChI=1S/C19H21N5O2/c1-23-12-10-15(11-13-23)20-16-8-5-9-17-18(16)21-22-24(17)26-19(25)14-6-3-2-4-7-14/h2-9,15,20H,10-13H2,1H3
InChIKeyIFYNVMWURSMDKL-UHFFFAOYSA-N
XLogP2.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate?
The IUPAC name of [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate (CID 87639607) is [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate.
What is the SMILES notation for [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate?
The canonical SMILES for [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate is CN1CCC(Nc2cccc3c2nnn3OC(=O)c2ccccc2)CC1.
What is the InChIKey of [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate?
The InChIKey is IFYNVMWURSMDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-23-12-10-15(11-13-23)20-16-8-5-9-17-18(16)21-22-24(17)26-19(25)14-6-3-2-4-7-14/h2-9,15,20H,10-13H2,1H3.
What are the key properties of [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate?
[4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate has a molecular weight of 351.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpiperidin-4-yl)amino]benzotriazol-1-yl] benzoate is sourced from PubChem (CID 87639607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).