4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde

C23H22N4O3 — CID 91490598

IUPAC4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde
SMILESCC(C)Oc1cccc(Nc2nc3cc(Oc4ccnc(C=O)c4)ccc3n2C)c1
InChIInChI=1S/C23H22N4O3/c1-15(2)29-18-6-4-5-16(11-18)25-23-26-21-13-19(7-8-22(21)27(23)3)30-20-9-10-24-17(12-20)14-28/h4-15H,1-3H3,(H,25,26)
InChIKeyXWLCDACAQFKFBO-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.10
Rot. Bonds7

About 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde

4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde (PubChem CID 91490598) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde
PubChem CID91490598
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde
SMILESCC(C)Oc1cccc(Nc2nc3cc(Oc4ccnc(C=O)c4)ccc3n2C)c1
InChIInChI=1S/C23H22N4O3/c1-15(2)29-18-6-4-5-16(11-18)25-23-26-21-13-19(7-8-22(21)27(23)3)30-20-9-10-24-17(12-20)14-28/h4-15H,1-3H3,(H,25,26)
InChIKeyXWLCDACAQFKFBO-UHFFFAOYSA-N
XLogP5.10
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,3-dihydro-1H-inden-5-ylamino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 90769463
4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 91351416
1-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159742313
N-methyl-4-[1-methyl-2-(3-phenylmethoxyanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040628
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 161025794
1-[4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158851241
4-[2-(3-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 21037188
methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 162200780
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
CID 158421252
2-[4-[2-(3-ethynylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-oxoacetamide
CID 141078945
4-[2-[3-(furan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 22040449

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
The IUPAC name of 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde (CID 91490598) is 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde.
What is the SMILES notation for 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
The canonical SMILES for 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde is CC(C)Oc1cccc(Nc2nc3cc(Oc4ccnc(C=O)c4)ccc3n2C)c1.
What is the InChIKey of 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
The InChIKey is XWLCDACAQFKFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15(2)29-18-6-4-5-16(11-18)25-23-26-21-13-19(7-8-22(21)27(23)3)30-20-9-10-24-17(12-20)14-28/h4-15H,1-3H3,(H,25,26).
What are the key properties of 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde?
4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde has a molecular weight of 402.45 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde is sourced from PubChem (CID 91490598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).