N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide

C32H40N6O2 — CID 59790245

About N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide

N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide (PubChem CID 59790245) has the molecular formula C32H40N6O2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
• PubChem CID: 59790245
• Molecular Formula: C32H40N6O2
• Molecular Weight: 540.71 g/mol
• Exact Mass: 540.32
• IUPAC Name: N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide
• SMILES: CN1CCC(CCC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1
• InChI: InChI=1S/C32H40N6O2/c1-32(2,3)23-7-6-8-24(19-23)34-31-35-27-20-25(10-11-28(27)38(31)5)40-26-13-16-33-29(21-26)36-30(39)12-9-22-14-17-37(4)18-15-22/h6-8,10-11,13,16,19-22H,9,12,14-15,17-18H2,1-5H3,(H,34,35)(H,33,36,39)
• InChIKey: LJIAVRXSLVJZFT-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.71
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide (CID 59790245) is N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide.

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

The canonical SMILES for N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide is CN1CCC(CCC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1.

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

The InChIKey is LJIAVRXSLVJZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2/c1-32(2,3)23-7-6-8-24(19-23)34-31-35-27-20-25(10-11-28(27)38(31)5)40-26-13-16-33-29(21-26)36-30(39)12-9-22-14-17-37(4)18-15-22/h6-8,10-11,13,16,19-22H,9,12,14-15,17-18H2,1-5H3,(H,34,35)(H,33,36,39).

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

N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 540.71 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-3-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 59790245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).