methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate

C26H28N4O3 — CID 162200780

IUPACmethyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIInChI=1S/C26H28N4O3/c1-26(2,3)17-7-6-8-18(13-17)28-25-29-22-16-20(9-10-23(22)30(25)4)33-21-11-12-27-19(14-21)15-24(31)32-5/h6-14,16H,15H2,1-5H3,(H,28,29)
InChIKeyZROAEEMHUVEBGK-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.52
Rot. Bonds6

About methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate

methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate (PubChem CID 162200780) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
PubChem CID162200780
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Namemethyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1
InChIInChI=1S/C26H28N4O3/c1-26(2,3)17-7-6-8-18(13-17)28-25-29-22-16-20(9-10-23(22)30(25)4)33-21-11-12-27-19(14-21)15-24(31)32-5/h6-14,16H,15H2,1-5H3,(H,28,29)
InChIKeyZROAEEMHUVEBGK-UHFFFAOYSA-N
XLogP5.52
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate with MolForge

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Related Compounds

2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-cyclopropylethanone
CID 158421252
2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
CID 159616371
1-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(4-ethylpiperazin-1-yl)propan-2-one
CID 159369842
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 159824014
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
CID 59790061
1-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159742313
2-[4-[2-(4-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 22041271
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
CID 59790245
ethyl 2-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 159027962
1-[4-[2-(3,5-dimethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158627942
4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[(3R)-pyrrolidin-3-yl]pyridine-2-carboxamide
CID 58665180

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate (CID 162200780) is methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate is COC(=O)Cc1cc(Oc2ccc3c(c2)nc(Nc2cccc(C(C)(C)C)c2)n3C)ccn1.
What is the InChIKey of methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?
The InChIKey is ZROAEEMHUVEBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-26(2,3)17-7-6-8-18(13-17)28-25-29-22-16-20(9-10-23(22)30(25)4)33-21-11-12-27-19(14-21)15-24(31)32-5/h6-14,16H,15H2,1-5H3,(H,28,29).
What are the key properties of methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate?
methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate has a molecular weight of 444.54 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate is sourced from PubChem (CID 162200780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).