2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide

C26H21N3O4 — CID 10138086

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O4/c30-26(29-19-9-11-21(12-10-19)33-20-5-2-1-3-6-20)22-7-4-14-27-25(22)28-16-18-8-13-23-24(15-18)32-17-31-23/h1-15H,16-17H2,(H,27,28)(H,29,30)
InChIKeyKFVKYZSMMMDKRE-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.47
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide (PubChem CID 10138086) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide
PubChem CID10138086
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C26H21N3O4/c30-26(29-19-9-11-21(12-10-19)33-20-5-2-1-3-6-20)22-7-4-14-27-25(22)28-16-18-8-13-23-24(15-18)32-17-31-23/h1-15H,16-17H2,(H,27,28)(H,29,30)
InChIKeyKFVKYZSMMMDKRE-UHFFFAOYSA-N
XLogP5.47
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide (CID 10138086) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide is O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide?
The InChIKey is KFVKYZSMMMDKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c30-26(29-19-9-11-21(12-10-19)33-20-5-2-1-3-6-20)22-7-4-14-27-25(22)28-16-18-8-13-23-24(15-18)32-17-31-23/h1-15H,16-17H2,(H,27,28)(H,29,30).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide has a molecular weight of 439.47 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-phenoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 10138086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).