2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide

C21H19N3O3 — CID 109176718

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccnc(Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C21H19N3O3/c1-13-7-14(2)9-17(8-13)24-21(25)15-5-6-22-20(10-15)23-16-3-4-18-19(11-16)27-12-26-18/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYRUUZKXTOTXGAQ-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.42
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide

2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide (PubChem CID 109176718) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide
PubChem CID109176718
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2ccnc(Nc3ccc4c(c3)OCO4)c2)c1
InChIInChI=1S/C21H19N3O3/c1-13-7-14(2)9-17(8-13)24-21(25)15-5-6-22-20(10-15)23-16-3-4-18-19(11-16)27-12-26-18/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyYRUUZKXTOTXGAQ-UHFFFAOYSA-N
XLogP4.42
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-ylanilino)pyridine-4-carboxamide
CID 109177107
4-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-2-carboxamide
CID 109219950
2-(1,3-benzodioxol-5-ylamino)-N-(3-chlorophenyl)pyridine-4-carboxamide
CID 109177450
2-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-2-methylphenyl)pyridine-4-carboxamide
CID 109177657
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2,5-dimethylphenyl)pyridine-4-carboxamide
CID 109176631
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 46283333
2-(1,3-benzodioxol-5-ylamino)-N-cycloheptylpyridine-4-carboxamide
CID 109175070
N-(1,3-benzodioxol-5-yl)-2-(2-fluoroanilino)pyridine-4-carboxamide
CID 109177269
2-(3,4-difluoroanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-4-carboxamide
CID 109178842
2-(3-acetamidoanilino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide
CID 109176712
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylanilino)pyridine-4-carboxamide
CID 109176917
N-(1,3-benzodioxol-5-yl)-2-(1,3-benzodioxol-5-ylmethylamino)pyridine-4-carboxamide
CID 109171482

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide (CID 109176718) is 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide is Cc1cc(C)cc(NC(=O)c2ccnc(Nc3ccc4c(c3)OCO4)c2)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide?
The InChIKey is YRUUZKXTOTXGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-13-7-14(2)9-17(8-13)24-21(25)15-5-6-22-20(10-15)23-16-3-4-18-19(11-16)27-12-26-18/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide?
2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide has a molecular weight of 361.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-(3,5-dimethylphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 109176718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).