N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide

C21H16N4O3 — CID 109157521

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
SMILESN#Cc1ccccc1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H16N4O3/c22-10-15-3-1-2-4-17(15)25-20-8-6-16(12-23-20)21(26)24-11-14-5-7-18-19(9-14)28-13-27-18/h1-9,12H,11,13H2,(H,23,25)(H,24,26)
InChIKeyQLPATNRXFCUAME-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.36
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide (PubChem CID 109157521) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
PubChem CID109157521
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide
SMILESN#Cc1ccccc1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C21H16N4O3/c22-10-15-3-1-2-4-17(15)25-20-8-6-16(12-23-20)21(26)24-11-14-5-7-18-19(9-14)28-13-27-18/h1-9,12H,11,13H2,(H,23,25)(H,24,26)
InChIKeyQLPATNRXFCUAME-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)-2-(2-cyanoanilino)pyridine-4-carboxamide
CID 109171416
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109157502
6-(2-cyanoanilino)-N-[(3,4-dimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 109159955
N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113022682
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-phenylethylamino)pyridine-3-carboxamide
CID 109157463
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
2-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-2,5-dicarboxamide
CID 1294350
6-(1,3-benzodioxol-5-ylmethylamino)-N-[(4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 109156686
N-(1,3-benzodioxol-5-ylmethyl)-6-(furan-2-ylmethylamino)pyridine-3-carboxamide
CID 109155289
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109258219
6-(2-cyanoanilino)-N-[(2-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109157211
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide (CID 109157521) is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide is N#Cc1ccccc1Nc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide?
The InChIKey is QLPATNRXFCUAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-10-15-3-1-2-4-17(15)25-20-8-6-16(12-23-20)21(26)24-11-14-5-7-18-19(9-14)28-13-27-18/h1-9,12H,11,13H2,(H,23,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-cyanoanilino)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-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)-6-(2-cyanoanilino)pyridine-3-carboxamide is sourced from PubChem (CID 109157521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).