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

C36H44N6O3 — CID 66785145

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

1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one (PubChem CID 66785145) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one
• PubChem CID: 66785145
• Molecular Formula: C36H44N6O3
• Molecular Weight: 608.79 g/mol
• Exact Mass: 608.35
• IUPAC Name: 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one
• SMILES: CCCn1c(=O)n(-c2ccc(CC(N)CC(=O)N3CCCC(c4nc5ccccc5n4CCCOC)C3)cc2)c2ccccc21
• InChI: InChI=1S/C36H44N6O3/c1-3-19-41-32-13-6-7-14-33(32)42(36(41)44)29-17-15-26(16-18-29)23-28(37)24-34(43)39-20-8-10-27(25-39)35-38-30-11-4-5-12-31(30)40(35)21-9-22-45-2/h4-7,11-18,27-28H,3,8-10,19-25,37H2,1-2H3
• InChIKey: GYSPUCWDWVDULO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 100.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.79
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one (CID 66785145) is 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one.

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

The canonical SMILES for 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one is CCCn1c(=O)n(-c2ccc(CC(N)CC(=O)N3CCCC(c4nc5ccccc5n4CCCOC)C3)cc2)c2ccccc21.

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

The InChIKey is GYSPUCWDWVDULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O3/c1-3-19-41-32-13-6-7-14-33(32)42(36(41)44)29-17-15-26(16-18-29)23-28(37)24-34(43)39-20-8-10-27(25-39)35-38-30-11-4-5-12-31(30)40(35)21-9-22-45-2/h4-7,11-18,27-28H,3,8-10,19-25,37H2,1-2H3.

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

1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one has a molecular weight of 608.79 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-amino-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-3-propylbenzimidazol-2-one is sourced from PubChem (CID 66785145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).