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

C36H44N6O3 — CID 66786541

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

4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one (PubChem CID 66786541) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one
• PubChem CID: 66786541
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(N4CCN(c5ccccc5)C(=O)C4)cc3)C2)nc2ccccc21
• InChI: InChI=1S/C36H44N6O3/c1-45-22-8-19-42-33-13-6-5-12-32(33)38-36(42)28-9-7-18-40(25-28)34(43)24-29(37)23-27-14-16-30(17-15-27)39-20-21-41(35(44)26-39)31-10-3-2-4-11-31/h2-6,10-17,28-29H,7-9,18-26,37H2,1H3
• InChIKey: DGCPIUZSJZIEJS-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 96.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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]-1-phenylpiperazin-2-one?

The IUPAC name of 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one (CID 66786541) is 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one.

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

The canonical SMILES for 4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one is COCCCn1c(C2CCCN(C(=O)CC(N)Cc3ccc(N4CCN(c5ccccc5)C(=O)C4)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]-1-phenylpiperazin-2-one?

The InChIKey is DGCPIUZSJZIEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-45-22-8-19-42-33-13-6-5-12-32(33)38-36(42)28-9-7-18-40(25-28)34(43)24-29(37)23-27-14-16-30(17-15-27)39-20-21-41(35(44)26-39)31-10-3-2-4-11-31/h2-6,10-17,28-29H,7-9,18-26,37H2,1H3.

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

4-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1-phenylpiperazin-2-one has a molecular weight of 608.79 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 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]-1-phenylpiperazin-2-one is sourced from PubChem (CID 66786541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).