N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

C20H14N4O3 — CID 113022682

IUPACN-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1ccccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H14N4O3/c21-10-14-3-1-2-4-16(14)24-19-8-6-15(11-22-19)23-20(25)13-5-7-17-18(9-13)27-12-26-17/h1-9,11H,12H2,(H,22,24)(H,23,25)
InChIKeyWHDVQUGHNKAYCM-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.68
Rot. Bonds4

About N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 113022682) has the molecular formula C20H14N4O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID113022682
Molecular FormulaC20H14N4O3
Molecular Weight358.36 g/mol
Exact Mass358.11
IUPAC NameN-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1ccccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C20H14N4O3/c21-10-14-3-1-2-4-16(14)24-19-8-6-15(11-22-19)23-20(25)13-5-7-17-18(9-13)27-12-26-17/h1-9,11H,12H2,(H,22,24)(H,23,25)
InChIKeyWHDVQUGHNKAYCM-UHFFFAOYSA-N
XLogP3.68
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.68
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-[5-(2-chloroanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113033223
N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113018852
N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113020338
6-(1,3-benzodioxol-5-ylamino)-N-(4-cyanophenyl)pyridine-3-carboxamide
CID 109164804
N-[6-(3-methoxyanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113019421
N-[5-(2-propan-2-yloxyanilino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113034521
2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109270464
N-(5-cyano-2-pyridinyl)-1,3-benzodioxole-5-carboxamide
CID 62354122
N-[6-(pyridin-2-ylmethylamino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113012694
N-[6-(2-cyanoanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113022700
N-[6-[(1-hydroxy-2-methylpropan-2-yl)amino]-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 28902756

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 113022682) is N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is N#Cc1ccccc1Nc1ccc(NC(=O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WHDVQUGHNKAYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3/c21-10-14-3-1-2-4-16(14)24-19-8-6-15(11-22-19)23-20(25)13-5-7-17-18(9-13)27-12-26-17/h1-9,11H,12H2,(H,22,24)(H,23,25).
What are the key properties of N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 358.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-cyanoanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 113022682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).