N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide

C21H16N4O3 — CID 109234637

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
SMILESN#Cc1ccc(Nc2cncc(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C21H16N4O3/c22-9-14-1-4-17(5-2-14)25-18-8-16(11-23-12-18)21(26)24-10-15-3-6-19-20(7-15)28-13-27-19/h1-8,11-12,25H,10,13H2,(H,24,26)
InChIKeyNAKUHBAILLAMNV-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide (PubChem CID 109234637) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
PubChem CID109234637
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
SMILESN#Cc1ccc(Nc2cncc(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C21H16N4O3/c22-9-14-1-4-17(5-2-14)25-18-8-16(11-23-12-18)21(26)24-10-15-3-6-19-20(7-15)28-13-27-19/h1-8,11-12,25H,10,13H2,(H,24,26)
InChIKeyNAKUHBAILLAMNV-UHFFFAOYSA-N
XLogP3.36
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1,3-benzodioxol-5-ylamino)-N-(1,3-benzodioxol-5-ylmethyl)pyridine-3-carboxamide
CID 109234631
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)pyrimidine-5-carboxamide
CID 109258244
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109234623
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethylanilino)pyridine-3-carboxamide
CID 109234600
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-cyanophenyl)oxamide
CID 108508533
5-N-(1,3-benzodioxol-5-yl)-3-N-(4-cyanophenyl)pyridine-3,5-dicarboxamide
CID 109109030
N-(1,3-benzodioxol-5-ylmethyl)-5-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109234571
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109234618
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492
5-(4-cyanoanilino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232074
N-(1,3-benzodioxol-5-ylmethyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)pyridine-3-carboxamide
CID 46345727

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide (CID 109234637) is N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide is N#Cc1ccc(Nc2cncc(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide?
The InChIKey is NAKUHBAILLAMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-9-14-1-4-17(5-2-14)25-18-8-16(11-23-12-18)21(26)24-10-15-3-6-19-20(7-15)28-13-27-19/h1-8,11-12,25H,10,13H2,(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide has a molecular weight of 372.38 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide is sourced from PubChem (CID 109234637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).