4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide

C36H45N5O4 — CID 66785546

About 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide

4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide (PubChem CID 66785546) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide
• PubChem CID: 66785546
• Molecular Formula: C36H45N5O4
• Molecular Weight: 611.79 g/mol
• Exact Mass: 611.35
• IUPAC Name: 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(C(=O)NCCOC)cc4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C36H45N5O4/c1-44-21-6-20-41-33-9-4-3-8-32(33)39-35(41)30-7-5-19-40(25-30)34(42)24-31(37)23-26-10-12-27(13-11-26)28-14-16-29(17-15-28)36(43)38-18-22-45-2/h3-4,8-17,30-31H,5-7,18-25,37H2,1-2H3,(H,38,43)
• InChIKey: ATFAWXYRJVUIHQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide?

The IUPAC name of 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide (CID 66785546) is 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide?

The canonical SMILES for 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-c4ccc(C(=O)NCCOC)cc4)cc3)C2)nc2ccccc21.

What is the InChIKey of 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide?

The InChIKey is ATFAWXYRJVUIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O4/c1-44-21-6-20-41-33-9-4-3-8-32(33)39-35(41)30-7-5-19-40(25-30)34(42)24-31(37)23-26-10-12-27(13-11-26)28-14-16-29(17-15-28)36(43)38-18-22-45-2/h3-4,8-17,30-31H,5-7,18-25,37H2,1-2H3,(H,38,43).

What are the key properties of 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide?

4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 611.79 g/mol, XLogP of 4.78, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 66785546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).