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

C23H20ClN5O3 — CID 46879618

IUPAC2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESNC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2CC1COc2ccccc2O1
InChIInChI=1S/C23H20ClN5O3/c24-16-6-2-1-5-14(16)11-26-23-28-22-18(10-9-17(27-22)21(25)30)29(23)12-15-13-31-19-7-3-4-8-20(19)32-15/h1-10,15H,11-13H2,(H2,25,30)(H,26,27,28)
InChIKeyQXXVMHGPAYYBSZ-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.64
Rot. Bonds6

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

2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide (PubChem CID 46879618) 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-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
PubChem CID46879618
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC Name2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
SMILESNC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2CC1COc2ccccc2O1
InChIInChI=1S/C23H20ClN5O3/c24-16-6-2-1-5-14(16)11-26-23-28-22-18(10-9-17(27-22)21(25)30)29(23)12-15-13-31-19-7-3-4-8-20(19)32-15/h1-10,15H,11-13H2,(H2,25,30)(H,26,27,28)
InChIKeyQXXVMHGPAYYBSZ-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 71766940
CID 71766940
2-chloro-N-{1-[2-(2-methoxyphenoxy)ethyl]-1H-benzimidazol-2-yl}benzamide
CID 15991484
4-Chloro-N-{1-[2-(2-methoxyphenoxy)ethyl]-1H-1,3-benzodiazol-2-YL}benzamide
CID 15991486
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
2-[(2-Chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide
CID 46879620
N-({1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl}methyl)benzamide
CID 16450955
2-[(2-Chlorophenyl)methylamino]-1-[[3-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridine-5-carboxamide
CID 46879657
2-chloro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1348351
4-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71766941
4-(2-chloro-6-fluoroanilino)-3-methyl-N-[4-(trifluoromethyl)phenyl]-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767239
4-(2-chloro-6-fluoroanilino)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methyl-10,13-dioxa-3,5,7-triazatricyclo[7.4.0.02,6]trideca-1,4,6,8-tetraene-8-carboxamide
CID 71767240

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide (CID 46879618) is 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-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-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide is NC(=O)c1ccc2c(n1)nc(NCc1ccccc1Cl)n2CC1COc2ccccc2O1.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
The InChIKey is QXXVMHGPAYYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c24-16-6-2-1-5-14(16)11-26-23-28-22-18(10-9-17(27-22)21(25)30)29(23)12-15-13-31-19-7-3-4-8-20(19)32-15/h1-10,15H,11-13H2,(H2,25,30)(H,26,27,28).
What are the key properties of 2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide?
2-[(2-chlorophenyl)methylamino]-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide has a molecular weight of 449.90 g/mol, XLogP of 3.64, 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-3-ylmethyl)imidazo[4,5-b]pyridine-5-carboxamide is sourced from PubChem (CID 46879618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).