N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide

C21H18ClN3O3 — CID 109163651

IUPACN-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C21H18ClN3O3/c1-13-10-15(22)3-5-17(13)25-21(26)14-2-7-20(23-12-14)24-16-4-6-18-19(11-16)28-9-8-27-18/h2-7,10-12H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyNNUPYUBIPFBQLC-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.81
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide

N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide (PubChem CID 109163651) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
PubChem CID109163651
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
SMILESCc1cc(Cl)ccc1NC(=O)c1ccc(Nc2ccc3c(c2)OCCO3)nc1
InChIInChI=1S/C21H18ClN3O3/c1-13-10-15(22)3-5-17(13)25-21(26)14-2-7-20(23-12-14)24-16-4-6-18-19(11-16)28-9-8-27-18/h2-7,10-12H,8-9H2,1H3,(H,23,24)(H,25,26)
InChIKeyNNUPYUBIPFBQLC-UHFFFAOYSA-N
XLogP4.81
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163738
N-(1,3-benzodioxol-5-yl)-6-(5-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109163587
N-(1,3-benzodioxol-5-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
CID 109177657
N-[6-(4-chloro-2-methylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113018852
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylanilino)pyridine-3-carboxamide
CID 109162603
6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109163546
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(4-fluoroanilino)pyridine-3-carboxamide
CID 109163283
N-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-pyridinyl]-4-methylbenzamide
CID 113021649
5-(4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109244837
N-[(4-chlorophenyl)methyl]-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109157029
1-N'-(4-chloro-2-methylphenyl)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,1-dicarboxamide
CID 108982761

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide (CID 109163651) is N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide is Cc1cc(Cl)ccc1NC(=O)c1ccc(Nc2ccc3c(c2)OCCO3)nc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
The InChIKey is NNUPYUBIPFBQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-10-15(22)3-5-17(13)25-21(26)14-2-7-20(23-12-14)24-16-4-6-18-19(11-16)28-9-8-27-18/h2-7,10-12H,8-9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide?
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide has a molecular weight of 395.85 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 109163651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).