tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C31H41ClN4O4 — CID 77191030

About tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 77191030) has the molecular formula C31H41ClN4O4 and a molecular weight of 569.15 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 77191030
• Molecular Formula: C31H41ClN4O4
• Molecular Weight: 569.15 g/mol
• Exact Mass: 568.28
• IUPAC Name: tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
• SMILES: COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21
• InChI: InChI=1S/C31H41ClN4O4/c1-31(2,3)40-30(38)33-25(19-22-12-14-24(32)15-13-22)20-28(37)35-16-7-9-23(21-35)29-34-26-10-5-6-11-27(26)36(29)17-8-18-39-4/h5-6,10-15,23,25H,7-9,16-21H2,1-4H3,(H,33,38)
• InChIKey: SECFYSLNFBCNJW-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 85.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.15
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 77191030) is tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)CC(Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)C2)nc2ccccc21.

What is the InChIKey of tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

The InChIKey is SECFYSLNFBCNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN4O4/c1-31(2,3)40-30(38)33-25(19-22-12-14-24(32)15-13-22)20-28(37)35-16-7-9-23(21-35)29-34-26-10-5-6-11-27(26)36(29)17-8-18-39-4/h5-6,10-15,23,25H,7-9,16-21H2,1-4H3,(H,33,38).

What are the key properties of tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?

tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 569.15 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-chlorophenyl)-4-[3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77191030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).