5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide

C22H22N4O3 — CID 109245994

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-26(2)19-6-3-16(4-7-19)25-22(27)15-11-18(14-23-13-15)24-17-5-8-20-21(12-17)29-10-9-28-20/h3-8,11-14,24H,9-10H2,1-2H3,(H,25,27)
InChIKeyRWAMPDRODJLJEN-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.91
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide (PubChem CID 109245994) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
PubChem CID109245994
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
SMILESCN(C)c1ccc(NC(=O)c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C22H22N4O3/c1-26(2)19-6-3-16(4-7-19)25-22(27)15-11-18(14-23-13-15)24-17-5-8-20-21(12-17)29-10-9-28-20/h3-8,11-14,24H,9-10H2,1-2H3,(H,25,27)
InChIKeyRWAMPDRODJLJEN-UHFFFAOYSA-N
XLogP3.91
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3,5-dimethylphenyl)pyridine-3-carboxamide
CID 109243048
5-(4-acetamidoanilino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109245894
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-methoxyanilino)pyridine-3-carboxamide
CID 109245363
5-(4-chloroanilino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109244637
5-(4-tert-butylanilino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 109244078
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylanilino)pyridine-3-carboxamide
CID 109241801
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109243767
N-(2,4-difluorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxamide
CID 109246197
5-(4-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109244837
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-ethyl-6-methylphenyl)pyridine-3-carboxamide
CID 109243700
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxypyridine-3-carboxamide
CID 63864601
5-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-3-carboxamide
CID 109224700

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide (CID 109245994) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide is CN(C)c1ccc(NC(=O)c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide?
The InChIKey is RWAMPDRODJLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-26(2)19-6-3-16(4-7-19)25-22(27)15-11-18(14-23-13-15)24-17-5-8-20-21(12-17)29-10-9-28-20/h3-8,11-14,24H,9-10H2,1-2H3,(H,25,27).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 109245994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).