methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate

C22H20N4O2 — CID 126586045

IUPACmethyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(NCc4cccc(C)c4)nc3)nc12
InChIInChI=1S/C22H20N4O2/c1-14-5-3-6-15(11-14)12-23-19-10-9-16(13-24-19)21-25-18-8-4-7-17(20(18)26-21)22(27)28-2/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVLVPSDYBHPPPOA-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.33
Rot. Bonds5

About methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate

methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate (PubChem CID 126586045) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate
PubChem CID126586045
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Namemethyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(NCc4cccc(C)c4)nc3)nc12
InChIInChI=1S/C22H20N4O2/c1-14-5-3-6-15(11-14)12-23-19-10-9-16(13-24-19)21-25-18-8-4-7-17(20(18)26-21)22(27)28-2/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyVLVPSDYBHPPPOA-UHFFFAOYSA-N
XLogP4.33
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate (CID 126586045) is methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3ccc(NCc4cccc(C)c4)nc3)nc12.
What is the InChIKey of methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is VLVPSDYBHPPPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-14-5-3-6-15(11-14)12-23-19-10-9-16(13-24-19)21-25-18-8-4-7-17(20(18)26-21)22(27)28-2/h3-11,13H,12H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 126586045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).