3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide

C25H20N4O3 — CID 129083606

IUPAC3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)cnc(-c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C25H20N4O3/c26-23-22(25(27)28)19(13-29-24(23)16-8-11-20-21(12-16)31-14-30-20)15-6-9-18(10-7-15)32-17-4-2-1-3-5-17/h1-13H,14,26H2,(H3,27,28)
InChIKeyYUKFOCMNLMLFTJ-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.80
Rot. Bonds5

About 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide

3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide (PubChem CID 129083606) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide.

Molecular Properties

Compound Name3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
PubChem CID129083606
Molecular FormulaC25H20N4O3
Molecular Weight424.46 g/mol
Exact Mass424.15
IUPAC Name3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide
SMILES[H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)cnc(-c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C25H20N4O3/c26-23-22(25(27)28)19(13-29-24(23)16-8-11-20-21(12-16)31-14-30-20)15-6-9-18(10-7-15)32-17-4-2-1-3-5-17/h1-13H,14,26H2,(H3,27,28)
InChIKeyYUKFOCMNLMLFTJ-UHFFFAOYSA-N
XLogP4.80
TPSA116.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide?
The IUPAC name of 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide (CID 129083606) is 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide.
What is the SMILES notation for 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide?
The canonical SMILES for 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide is [H]/N=C(\N)c1c(-c2ccc(Oc3ccccc3)cc2)cnc(-c2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide?
The InChIKey is YUKFOCMNLMLFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O3/c26-23-22(25(27)28)19(13-29-24(23)16-8-11-20-21(12-16)31-14-30-20)15-6-9-18(10-7-15)32-17-4-2-1-3-5-17/h1-13H,14,26H2,(H3,27,28).
What are the key properties of 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide?
3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide has a molecular weight of 424.46 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1,3-benzodioxol-5-yl)-5-(4-phenoxyphenyl)pyridine-4-carboximidamide is sourced from PubChem (CID 129083606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).