N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide

C21H16N4O3 — CID 109171416

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide
SMILESN#Cc1ccccc1Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C21H16N4O3/c22-11-16-3-1-2-4-17(16)25-20-10-15(7-8-23-20)21(26)24-12-14-5-6-18-19(9-14)28-13-27-18/h1-10H,12-13H2,(H,23,25)(H,24,26)
InChIKeyRIVHWIKNAKSIHA-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide (PubChem CID 109171416) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide
PubChem CID109171416
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide
SMILESN#Cc1ccccc1Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccn1
InChIInChI=1S/C21H16N4O3/c22-11-16-3-1-2-4-17(16)25-20-10-15(7-8-23-20)21(26)24-12-14-5-6-18-19(9-14)28-13-27-18/h1-10H,12-13H2,(H,23,25)(H,24,26)
InChIKeyRIVHWIKNAKSIHA-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

N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
CID 109157521
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170790
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109171410
2-(1,3-benzodioxol-5-ylmethylamino)-N-(pyridin-4-ylmethyl)pyridine-4-carboxamide
CID 109171426
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylamino]pyridine-4-carboxamide
CID 109169974
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-cyanophenyl)pyridine-2-carboxamide
CID 109212480
N-[2-(4-chlorophenyl)ethyl]-2-(2-cyanoanilino)pyridine-4-carboxamide
CID 109173836
2-(2-cyanoanilino)-N-[2-(4-fluorophenyl)ethyl]pyridine-4-carboxamide
CID 109172648
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutylamino)pyridine-4-carboxamide
CID 109171367
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(pyridin-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109086966
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-cyanophenyl)pyridine-4-carboxamide
CID 109171488

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide (CID 109171416) is N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide is N#Cc1ccccc1Nc1cc(C(=O)NCc2ccc3c(c2)OCO3)ccn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide?
The InChIKey is RIVHWIKNAKSIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-11-16-3-1-2-4-17(16)25-20-10-15(7-8-23-20)21(26)24-12-14-5-6-18-19(9-14)28-13-27-18/h1-10H,12-13H2,(H,23,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-cyanoanilino)pyridine-4-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)-2-(2-cyanoanilino)pyridine-4-carboxamide is sourced from PubChem (CID 109171416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).