N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide

C27H22N6O5 — CID 22040422

IUPACN-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Oc4ccc([N+](=O)[O-])cc4)cc2)n3C)ccn1
InChIInChI=1S/C27H22N6O5/c1-28-26(34)24-16-22(13-14-29-24)38-21-11-12-25-23(15-21)31-27(32(25)2)30-17-3-7-19(8-4-17)37-20-9-5-18(6-10-20)33(35)36/h3-16H,1-2H3,(H,28,34)(H,30,31)
InChIKeyBXADLTWVDSEBGM-UHFFFAOYSA-N
MW510.51 g/mol
LogP5.56
Rot. Bonds8

About N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide

N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide (PubChem CID 22040422) has the molecular formula C27H22N6O5 and a molecular weight of 510.51 g/mol. Its IUPAC name is N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
PubChem CID22040422
Molecular FormulaC27H22N6O5
Molecular Weight510.51 g/mol
Exact Mass510.17
IUPAC NameN-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Oc4ccc([N+](=O)[O-])cc4)cc2)n3C)ccn1
InChIInChI=1S/C27H22N6O5/c1-28-26(34)24-16-22(13-14-29-24)38-21-11-12-25-23(15-21)31-27(32(25)2)30-17-3-7-19(8-4-17)37-20-9-5-18(6-10-20)33(35)36/h3-16H,1-2H3,(H,28,34)(H,30,31)
InChIKeyBXADLTWVDSEBGM-UHFFFAOYSA-N
XLogP5.56
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[1-methyl-2-[4-(methylamino)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041311
4-[2-[4-(dimethylamino)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 21037270
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
N-methyl-4-[1-methyl-2-[4-(propan-2-ylcarbamoyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040471
4-[2-[3-(furan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040449
4-[2-[4-chloro-3-(2-oxopropyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 158016312
4-[2-[4-(3,5-dimethylpiperazine-1-carbonyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040910
N-methyl-4-[1-methyl-2-[(3-oxo-1,2-dihydroisoindol-5-yl)amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041150
N-methyl-4-[1-methyl-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041159
4-[2-(2,4-dibromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22041058
4-[2-(4-cyano-2-hydroxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 71010320
N-methyl-4-[1-methyl-2-(3-phenylmethoxyanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040628

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide (CID 22040422) is N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Oc4ccc([N+](=O)[O-])cc4)cc2)n3C)ccn1.
What is the InChIKey of N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
The InChIKey is BXADLTWVDSEBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O5/c1-28-26(34)24-16-22(13-14-29-24)38-21-11-12-25-23(15-21)31-27(32(25)2)30-17-3-7-19(8-4-17)37-20-9-5-18(6-10-20)33(35)36/h3-16H,1-2H3,(H,28,34)(H,30,31).
What are the key properties of N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide?
N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide has a molecular weight of 510.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-methyl-2-[4-(4-nitrophenoxy)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 22040422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).