N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide

C32H55N7O — CID 19377675

About N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide

N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 19377675) has the molecular formula C32H55N7O and a molecular weight of 553.84 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide
• PubChem CID: 19377675
• Molecular Formula: C32H55N7O
• Molecular Weight: 553.84 g/mol
• Exact Mass: 553.45
• IUPAC Name: N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide
• SMILES: CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)N2CCN(C)CC2)n1
• InChI: InChI=1S/C32H55N7O/c1-7-8-9-10-11-12-13-14-15-16-20-39-35-31(34-36-39)30(38-23-21-37(6)22-24-38)32(40)33-29-27(25(2)3)18-17-19-28(29)26(4)5/h17-19,25-26,30H,7-16,20-24H2,1-6H3,(H,33,40)
• InChIKey: NCRRHZUSSQKPCG-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.84
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide?

The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide (CID 19377675) is N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide is CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(C(C)C)cccc2C(C)C)N2CCN(C)CC2)n1.

What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide?

The InChIKey is NCRRHZUSSQKPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N7O/c1-7-8-9-10-11-12-13-14-15-16-20-39-35-31(34-36-39)30(38-23-21-37(6)22-24-38)32(40)33-29-27(25(2)3)18-17-19-28(29)26(4)5/h17-19,25-26,30H,7-16,20-24H2,1-6H3,(H,33,40).

What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide?

N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 553.84 g/mol, XLogP of 6.77, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-di(propan-2-yl)phenyl]-2-(2-dodecyltetrazol-5-yl)-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 19377675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).