Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate

C₅₂H₆₆N₁₀O₈ — CID 159426597

About Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate

Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate (PubChem CID 159426597) has the molecular formula C₅₂H₆₆N₁₀O₈ and a molecular weight of 959.16 g/mol. Its IUPAC name is tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate
• PubChem CID: 159426597
• Molecular Formula: C₅₂H₆₆N₁₀O₈
• Molecular Weight: 959.16 g/mol
• Exact Mass: 958.51
• IUPAC Name: tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate
• SMILES: Cn1c(CNC(=O)OCc2ccccc2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.Cn1c(CNC(=O)OCc2ccccc2)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21
• InChI: InChI=1S/2C26H33N5O4/c1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)28-22(29(20)4)17-27-24(32)34-18-19-9-6-5-7-10-19;1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)29(4)22(28-20)17-27-24(32)34-18-19-9-6-5-7-10-19/h2*5-12H,13-18H2,1-4H3,(H,27,32)
• InChIKey: LQKZEARBJWWLHZ-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 177.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.16
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?

The IUPAC name of Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate (CID 159426597) is tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate is Cn1c(CNC(=O)OCc2ccccc2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc21.Cn1c(CNC(=O)OCc2ccccc2)nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)c21.

What is the InChIKey of Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?

The InChIKey is LQKZEARBJWWLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H33N5O4/c1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)28-22(29(20)4)17-27-24(32)34-18-19-9-6-5-7-10-19;1-26(2,3)35-25(33)31-15-13-30(14-16-31)21-12-8-11-20-23(21)29(4)22(28-20)17-27-24(32)34-18-19-9-6-5-7-10-19/h2*5-12H,13-18H2,1-4H3,(H,27,32).

What are the key properties of Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate?

Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate has a molecular weight of 959.16 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[1-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate;tert-butyl 4-[3-methyl-2-(phenylmethoxycarbonylaminomethyl)benzimidazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 159426597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159426597 — identifiers, structure, computed properties (public domain)

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