2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide

C21H17N3O4 — CID 109098063

IUPAC2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C21H17N3O4/c25-20(22-12-14-9-10-18-19(11-14)28-13-27-18)16-7-4-8-17(24-16)21(26)23-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,22,25)(H,23,26)
InChIKeyLHHOCUQQWBLTAT-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.99
Rot. Bonds5

About 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide

2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide (PubChem CID 109098063) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide.

Molecular Properties

Compound Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
PubChem CID109098063
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2ccccc2)n1
InChIInChI=1S/C21H17N3O4/c25-20(22-12-14-9-10-18-19(11-14)28-13-27-18)16-7-4-8-17(24-16)21(26)23-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,22,25)(H,23,26)
InChIKeyLHHOCUQQWBLTAT-UHFFFAOYSA-N
XLogP2.99
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
6-N-(1,3-benzodioxol-5-yl)-2-N-[(2-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 109097797
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-chloroanilino)pyrazine-2-carboxamide
CID 109282628
2-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-6-methylpyrimidine-4-carboxamide
CID 109327217
2-(2-aminophenyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-oxazole-4-carboxamide
CID 3597833
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
6-(1,3-benzodioxol-5-ylmethylamino)-N-propylpyridine-2-carboxamide
CID 117090083
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)pyridine-2-carboxamide
CID 109212459
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109370555

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide?
The IUPAC name of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide (CID 109098063) is 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide.
What is the SMILES notation for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide?
The canonical SMILES for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(C(=O)Nc2ccccc2)n1.
What is the InChIKey of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide?
The InChIKey is LHHOCUQQWBLTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-20(22-12-14-9-10-18-19(11-14)28-13-27-18)16-7-4-8-17(24-16)21(26)23-15-5-2-1-3-6-15/h1-11H,12-13H2,(H,22,25)(H,23,26).
What are the key properties of 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide?
2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide has a molecular weight of 375.38 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzodioxol-5-ylmethyl)-6-N-phenylpyridine-2,6-dicarboxamide is sourced from PubChem (CID 109098063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).