3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide

C21H17N3O4 — CID 109055244

IUPAC3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H17N3O4/c25-20(23-12-14-6-8-22-9-7-14)15-2-1-3-16(10-15)21(26)24-17-4-5-18-19(11-17)28-13-27-18/h1-11H,12-13H2,(H,23,25)(H,24,26)
InChIKeyHZOOWIMXYIVZJE-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.99
Rot. Bonds5

About 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide

3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide (PubChem CID 109055244) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
PubChem CID109055244
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCc1ccncc1)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C21H17N3O4/c25-20(23-12-14-6-8-22-9-7-14)15-2-1-3-16(10-15)21(26)24-17-4-5-18-19(11-17)28-13-27-18/h1-11H,12-13H2,(H,23,25)(H,24,26)
InChIKeyHZOOWIMXYIVZJE-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

3-N-(1,3-benzodioxol-5-yl)-1-N-[(4-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054717
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,4-dicarboxamide
CID 109047812
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(3-fluorophenyl)benzene-1,3-dicarboxamide
CID 109054904
3-N-(4-chlorophenyl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide
CID 109055212
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231273
3-N-(1,3-benzodioxol-5-ylmethyl)-5-N-(3-methylphenyl)pyridine-3,5-dicarboxamide
CID 109105833
3-N-(1,3-benzodioxol-5-yl)-1-N-[3-(dimethylamino)propyl]benzene-1,3-dicarboxamide
CID 109053473
4-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148941
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999711
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide (CID 109055244) is 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide is O=C(NCc1ccncc1)c1cccc(C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
The InChIKey is HZOOWIMXYIVZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-20(23-12-14-6-8-22-9-7-14)15-2-1-3-16(10-15)21(26)24-17-4-5-18-19(11-17)28-13-27-18/h1-11H,12-13H2,(H,23,25)(H,24,26).
What are the key properties of 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide?
3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-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 3-N-(1,3-benzodioxol-5-yl)-1-N-(pyridin-4-ylmethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 109055244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).