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

C21H16N4O3 — CID 109212408

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide
SMILESN#Cc1cccc(Nc2ccnc(C(=O)NCc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C21H16N4O3/c22-11-14-2-1-3-16(8-14)25-17-6-7-23-18(10-17)21(26)24-12-15-4-5-19-20(9-15)28-13-27-19/h1-10H,12-13H2,(H,23,25)(H,24,26)
InChIKeyNEDFPKWSGSNYLO-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.36
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide (PubChem CID 109212408) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide
PubChem CID109212408
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide
SMILESN#Cc1cccc(Nc2ccnc(C(=O)NCc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C21H16N4O3/c22-11-14-2-1-3-16(8-14)25-17-6-7-23-18(10-17)21(26)24-12-15-4-5-19-20(9-15)28-13-27-19/h1-10H,12-13H2,(H,23,25)(H,24,26)
InChIKeyNEDFPKWSGSNYLO-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-benzyl-4-(3-cyanoanilino)pyridine-2-carboxamide
CID 109209757
4-(3-cyanoanilino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109209439
N-(1,3-benzodioxol-5-ylmethyl)-4-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109212344
6-(1,3-benzodioxol-5-ylmethylamino)-N-(3-cyanophenyl)pyrimidine-4-carboxamide
CID 109349304
N-(1,3-benzodioxol-5-ylmethyl)-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxamide
CID 109211697
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976489
N-(1,3-benzodioxol-5-ylmethyl)-4-(1-phenylethylamino)pyridine-2-carboxamide
CID 109210757
4-(1,3-benzodioxol-5-ylamino)-N-(furan-2-ylmethyl)pyridine-2-carboxamide
CID 109209418
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-cyanoanilino)pyridine-3-carboxamide
CID 109234637
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-(2-fluorophenyl)ethylamino]pyridine-2-carboxamide
CID 109212347
4-(1,3-benzodioxol-5-ylmethylamino)-N-(2-cyanophenyl)pyridine-2-carboxamide
CID 109212480
4-(3-cyanoanilino)-N-phenylpyridine-2-carboxamide
CID 109218825

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide (CID 109212408) is N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide is N#Cc1cccc(Nc2ccnc(C(=O)NCc3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide?
The InChIKey is NEDFPKWSGSNYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c22-11-14-2-1-3-16(8-14)25-17-6-7-23-18(10-17)21(26)24-12-15-4-5-19-20(9-15)28-13-27-19/h1-10H,12-13H2,(H,23,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-cyanoanilino)pyridine-2-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)-4-(3-cyanoanilino)pyridine-2-carboxamide is sourced from PubChem (CID 109212408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).