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

C21H18ClN3O3 — CID 109221115

IUPACN-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-21(26)18-11-15(7-8-23-18)24-14-5-6-19-20(12-14)28-10-9-27-19/h2-8,11-12H,9-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyPUUPPNFOSKDJIB-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.81
Rot. Bonds4

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

N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide (PubChem CID 109221115) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
PubChem CID109221115
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC NameN-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ccn1
InChIInChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-21(26)18-11-15(7-8-23-18)24-14-5-6-19-20(12-14)28-10-9-27-19/h2-8,11-12H,9-10H2,1H3,(H,23,24)(H,25,26)
InChIKeyPUUPPNFOSKDJIB-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-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109317097
N-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109220965
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylanilino)pyridine-2-carboxamide
CID 109219984
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,4-dimethylanilino)pyridine-2-carboxamide
CID 109219918
N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
methyl 3-[[2-[(3-chloro-2-methylphenyl)carbamoyl]-4-pyridinyl]amino]benzoate
CID 109221110
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109268988
N-(2-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109316794
6-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112850220
N-(1,3-benzodioxol-5-yl)-4-(3-methylanilino)pyridine-2-carboxamide
CID 109219186
N-(3-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242254
6-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109163546

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide (CID 109221115) is N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide is Cc1c(Cl)cccc1NC(=O)c1cc(Nc2ccc3c(c2)OCCO3)ccn1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide?
The InChIKey is PUUPPNFOSKDJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-13-16(22)3-2-4-17(13)25-21(26)18-11-15(7-8-23-18)24-14-5-6-19-20(12-14)28-10-9-27-19/h2-8,11-12H,9-10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide?
N-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-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-(3-chloro-2-methylphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide is sourced from PubChem (CID 109221115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).