2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide

C23H20ClN5O3 — CID 46879620

IUPAC2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESNC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H20ClN5O3/c24-16-4-2-1-3-15(16)12-26-23-28-22-18(7-6-17(27-22)21(25)30)29(23)13-14-5-8-19-20(11-14)32-10-9-31-19/h1-8,11H,9-10,12-13H2,(H2,25,30)(H,26,27,28)
InChIKeyZKXKPSZJJBABIP-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.62
Rot. Bonds6

About 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide

2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 46879620) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
PubChem CID46879620
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESNC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H20ClN5O3/c24-16-4-2-1-3-15(16)12-26-23-28-22-18(7-6-17(27-22)21(25)30)29(23)13-14-5-8-19-20(11-14)32-10-9-31-19/h1-8,11H,9-10,12-13H2,(H2,25,30)(H,26,27,28)
InChIKeyZKXKPSZJJBABIP-UHFFFAOYSA-N
XLogP3.62
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-(4-chlorophenoxy)phenyl)-1H-imidazo[4,5-b]pyridine-5-carboxamide
CID 10292251
N-(3-ethoxy-4-methoxybenzyl)-4-[(6-oxopyrido[2,3-e]pyrrolo[1,2-a]pyrazin-5(6H)-yl)methyl]benzamide
CID 16019045
2-[(2-Chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 46879618
2-[(2-Chlorophenyl)methylamino]-1-[(2-methoxyphenyl)methyl]imidazo[4,5-b]pyridine-5-carboxamide
CID 46879617
2-[(2-Chlorophenyl)methylamino]-1-(2-hydroxy-3-phenoxypropyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 46879619
US11028090, Example 187
CID 135276234
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 16030200
3,4-Diethoxy-N-({3-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-B]pyridin-2-YL}methyl)benzamide
CID 16031423
2-[(2-Chlorophenyl)methylamino]-1-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide
CID 46879657
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-phenylimidazo[4,5-b]pyridine-2-carboxamide
CID 134808117
N-(3-ethoxy-4-methoxybenzyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 22579481
N-(4-ethoxy-3-methoxybenzyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-7-carboxamide
CID 22579482

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide (CID 46879620) is 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide is NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is ZKXKPSZJJBABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c24-16-4-2-1-3-15(16)12-26-23-28-22-18(7-6-17(27-22)21(25)30)29(23)13-14-5-8-19-20(11-14)32-10-9-31-19/h1-8,11H,9-10,12-13H2,(H2,25,30)(H,26,27,28).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 46879620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).