6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide

C21H18ClN3O3 — CID 109163546

IUPAC6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
SMILESCc1c(Cl)cccc1Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-20-8-5-14(12-23-20)21(26)24-15-6-7-18-19(11-15)28-10-9-27-18/h2-8,11-12H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyFTJAEVXKSJAYJR-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.81
Rot. Bonds4

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

6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide (PubChem CID 109163546) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
PubChem CID109163546
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
SMILESCc1c(Cl)cccc1Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-20-8-5-14(12-23-20)21(26)24-15-6-7-18-19(11-15)28-10-9-27-18/h2-8,11-12H,9-10H2,1H3,(H,23,25)(H,24,26)
InChIKeyFTJAEVXKSJAYJR-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

2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109268988
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109163021
N-(4-acetylphenyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109163537
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2,5-dimethylanilino)pyridine-3-carboxamide
CID 109162603
N-(4-chloro-2-methylphenyl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109163651
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109164809
N-(1,3-benzodioxol-5-ylmethyl)-6-(3-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109157502
6-(3-chloro-2-methylanilino)-N-(3-cyanophenyl)pyridine-3-carboxamide
CID 109163549
N-(1,3-benzodioxol-5-yl)-6-(3-chloro-2-methylanilino)pyridazine-3-carboxamide
CID 109128821
4-chloro-N-[6-(3-chloro-2-methylanilino)-3-pyridinyl]benzamide
CID 113018706
N-(1,3-benzodioxol-5-yl)-6-(5-chloro-2-methylanilino)pyridine-3-carboxamide
CID 109163587

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
The IUPAC name of 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide (CID 109163546) is 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
The canonical SMILES for 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide is Cc1c(Cl)cccc1Nc1ccc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
The InChIKey is FTJAEVXKSJAYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-20-8-5-14(12-23-20)21(26)24-15-6-7-18-19(11-15)28-10-9-27-18/h2-8,11-12H,9-10H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide?
6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)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 6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide is sourced from PubChem (CID 109163546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).