methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate

C23H22N4O4 — CID 56605236

IUPACmethyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2nc3ccc(N)cc3n2Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H22N4O4/c1-14-20(10-11-25-21(14)22(28)30-3)31-23-26-18-9-6-16(24)12-19(18)27(23)13-15-4-7-17(29-2)8-5-15/h4-12H,13,24H2,1-3H3
InChIKeyFSMRPRATXQUTQA-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.96
Rot. Bonds6

About methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate

methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate (PubChem CID 56605236) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate
PubChem CID56605236
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Namemethyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nccc(Oc2nc3ccc(N)cc3n2Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C23H22N4O4/c1-14-20(10-11-25-21(14)22(28)30-3)31-23-26-18-9-6-16(24)12-19(18)27(23)13-15-4-7-17(29-2)8-5-15/h4-12H,13,24H2,1-3H3
InChIKeyFSMRPRATXQUTQA-UHFFFAOYSA-N
XLogP3.96
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-[2-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14566758
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
methyl 3-amino-4-methoxypyridine-2-carboxylate
CID 146485180
1-(1-chloro-5-methoxybenzimidazol-2-yl)-2-(4-methoxy-3-methyl-2-pyridinyl)ethanone
CID 162345103
methyl 1-[(4-methoxyphenyl)methyl]-2-oxo-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 166099459
5,6-dichloro-2-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]benzimidazole
CID 163409698
ethyl 5-amino-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 12666140
ethyl 5-amino-2-(2-ethoxy-2-oxoethyl)-1-[(4-methoxyphenyl)methyl]imidazole-4-carboxylate
CID 1206883
4-[(5-methoxy-2-methylindol-1-yl)methyl]aniline
CID 19779449
methyl 4-[[5,6-dimethyl-2-(trifluoromethyl)benzimidazol-1-yl]methyl]benzoate
CID 15376227
4-[(4-methoxyphenyl)methyl]-2-methyl-N-propan-2-ylthieno[3,2-b]pyrrole-5-carboxamide
CID 42848734
ethyl 1-[(4-methoxyphenyl)methyl]-2-propylsulfanyl-4H-pyrrolo[2,3-d]imidazole-5-carboxylate
CID 11014195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate (CID 56605236) is methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate is COC(=O)c1nccc(Oc2nc3ccc(N)cc3n2Cc2ccc(OC)cc2)c1C.
What is the InChIKey of methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate?
The InChIKey is FSMRPRATXQUTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-14-20(10-11-25-21(14)22(28)30-3)31-23-26-18-9-6-16(24)12-19(18)27(23)13-15-4-7-17(29-2)8-5-15/h4-12H,13,24H2,1-3H3.
What are the key properties of methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate?
methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-amino-1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]oxy-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 56605236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).