3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one

C34H40N6O3 — CID 66785006

About 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one

3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one (PubChem CID 66785006) has the molecular formula C34H40N6O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one
• PubChem CID: 66785006
• Molecular Formula: C34H40N6O3
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.32
• IUPAC Name: 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C34H40N6O3/c1-23-8-5-12-30-32(23)37-34(42)40(30)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2/h3-5,8,10-16,25-26H,6-7,9,17-22,35H2,1-2H3,(H,37,42)
• InChIKey: FJKKZEAVWQHHIK-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 111.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.68
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 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?

The IUPAC name of 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one (CID 66785006) is 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?

The canonical SMILES for 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(-n4c(=O)[nH]c5c(C)cccc54)cc3)C2)nc2ccccc21.

What is the InChIKey of 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?

The InChIKey is FJKKZEAVWQHHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O3/c1-23-8-5-12-30-32(23)37-34(42)40(30)27-15-13-24(14-16-27)20-26(35)21-31(41)38-17-6-9-25(22-38)33-36-28-10-3-4-11-29(28)39(33)18-7-19-43-2/h3-5,8,10-16,25-26H,6-7,9,17-22,35H2,1-2H3,(H,37,42).

What are the key properties of 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one?

3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one has a molecular weight of 580.73 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-7-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 66785006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).