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

C30H35N5O2 — CID 159616371

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

2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone (PubChem CID 159616371) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
• PubChem CID: 159616371
• Molecular Formula: C30H35N5O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.28
• IUPAC Name: 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone
• SMILES: Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(CC(=O)C4CCNCC4)c3)ccc21
• InChI: InChI=1S/C30H35N5O2/c1-30(2,3)21-6-5-7-22(16-21)33-29-34-26-19-24(8-9-27(26)35(29)4)37-25-12-15-32-23(17-25)18-28(36)20-10-13-31-14-11-20/h5-9,12,15-17,19-20,31H,10-11,13-14,18H2,1-4H3,(H,33,34)
• InChIKey: MNIIOXUOHKQQMN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone?

The IUPAC name of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone (CID 159616371) is 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone.

What is the SMILES notation for 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone?

The canonical SMILES for 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone is Cn1c(Nc2cccc(C(C)(C)C)c2)nc2cc(Oc3ccnc(CC(=O)C4CCNCC4)c3)ccc21.

What is the InChIKey of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone?

The InChIKey is MNIIOXUOHKQQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-30(2,3)21-6-5-7-22(16-21)33-29-34-26-19-24(8-9-27(26)35(29)4)37-25-12-15-32-23(17-25)18-28(36)20-10-13-31-14-11-20/h5-9,12,15-17,19-20,31H,10-11,13-14,18H2,1-4H3,(H,33,34).

What are the key properties of 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone?

2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone has a molecular weight of 497.64 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-piperidin-4-ylethanone is sourced from PubChem (CID 159616371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).