[2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate

C20H19N3O2 — CID 91157960

IUPAC[2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C20H19N3O2/c1-16(24)25-20-11-3-2-10-19(20)23(14-17-8-4-6-12-21-17)15-18-9-5-7-13-22-18/h2-13H,14-15H2,1H3
InChIKeyRIRKMHUVVYLDIL-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.61
Rot. Bonds6

About [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate

[2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate (PubChem CID 91157960) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate
PubChem CID91157960
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name[2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccccc1N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C20H19N3O2/c1-16(24)25-20-11-3-2-10-19(20)23(14-17-8-4-6-12-21-17)15-18-9-5-7-13-22-18/h2-13H,14-15H2,1H3
InChIKeyRIRKMHUVVYLDIL-UHFFFAOYSA-N
XLogP3.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate?
The IUPAC name of [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate (CID 91157960) is [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate.
What is the SMILES notation for [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate?
The canonical SMILES for [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate is CC(=O)Oc1ccccc1N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate?
The InChIKey is RIRKMHUVVYLDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-16(24)25-20-11-3-2-10-19(20)23(14-17-8-4-6-12-21-17)15-18-9-5-7-13-22-18/h2-13H,14-15H2,1H3.
What are the key properties of [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate?
[2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate has a molecular weight of 333.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(pyridin-2-ylmethyl)amino]phenyl] acetate is sourced from PubChem (CID 91157960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).