N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide

C22H21N3O3 — CID 109243805

IUPACN-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCC(C)c1ccccc1Nc1cncc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O3/c1-14(2)18-5-3-4-6-19(18)24-17-9-15(11-23-12-17)22(26)25-16-7-8-20-21(10-16)28-13-27-20/h3-12,14,24H,13H2,1-2H3,(H,25,26)
InChIKeyTULOEJCMHNMZFZ-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.93
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide (PubChem CID 109243805) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
PubChem CID109243805
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
SMILESCC(C)c1ccccc1Nc1cncc(C(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H21N3O3/c1-14(2)18-5-3-4-6-19(18)24-17-9-15(11-23-12-17)22(26)25-16-7-8-20-21(10-16)28-13-27-20/h3-12,14,24H,13H2,1-2H3,(H,25,26)
InChIKeyTULOEJCMHNMZFZ-UHFFFAOYSA-N
XLogP4.93
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-propan-2-ylphenyl)pyridine-3-carboxamide
CID 109243767
N-(4-acetylphenyl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109243797
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methylanilino)pyridine-3-carboxamide
CID 109241801
5-(1,3-benzodioxol-5-ylamino)-N-(2-ethoxyphenyl)pyridine-3-carboxamide
CID 109245401
N-(1,3-benzodioxol-5-yl)-5-(2,4-difluoroanilino)pyridine-3-carboxamide
CID 109246164
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-propan-2-ylanilino)pyridine-3-carboxamide
CID 109163021
N-(1,3-benzodioxol-5-yl)-5-(butan-2-ylamino)pyridine-3-carboxamide
CID 109225469
methyl 4-[[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109245974
1-(1,3-benzodioxol-5-yl)-3-(2-propan-2-ylphenyl)urea
CID 17375783
5-(1,3-benzodioxol-5-ylamino)-N-(2,3-dimethylphenyl)pyridine-3-carboxamide
CID 109243265
N-(1,3-benzodioxol-5-yl)-5-(2,4-dimethoxyanilino)pyridine-3-carboxamide
CID 109245661
N-(1,3-benzodioxol-5-yl)-5-(3-methoxyanilino)pyridine-3-carboxamide
CID 109245269

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide (CID 109243805) is N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide is CC(C)c1ccccc1Nc1cncc(C(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide?
The InChIKey is TULOEJCMHNMZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14(2)18-5-3-4-6-19(18)24-17-9-15(11-23-12-17)22(26)25-16-7-8-20-21(10-16)28-13-27-20/h3-12,14,24H,13H2,1-2H3,(H,25,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(2-propan-2-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 109243805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).