2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane

C27H39N5O2 — CID 169150876

About 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane

2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane (PubChem CID 169150876) has the molecular formula C27H39N5O2 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane.

Molecular Properties

• Compound Name: 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane
• PubChem CID: 169150876
• Molecular Formula: C27H39N5O2
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.31
• IUPAC Name: 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane
• SMILES: CC.CC.COc1cccc2c(N)nc(C3CC(c4ccc(C(C)(C)O)cc4)C3)[nH]ncnc12
• InChI: InChI=1S/C23H27N5O2.2C2H6/c1-23(2,29)17-9-7-14(8-10-17)15-11-16(12-15)22-27-21(24)18-5-4-6-19(30-3)20(18)25-13-26-28-22;2*1-2/h4-10,13,15-16,29H,11-12,24H2,1-3H3,(H,27,28);2*1-2H3/b21-18-,25-20+,26-13-
• InChIKey: WOGVENCDLKHYTO-FXLDNOMGSA-N
• XLogP: 6.01
• TPSA: 109.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane?

The IUPAC name of 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane (CID 169150876) is 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane.

What is the SMILES notation for 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane?

The canonical SMILES for 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane is CC.CC.COc1cccc2c(N)nc(C3CC(c4ccc(C(C)(C)O)cc4)C3)[nH]ncnc12.

What is the InChIKey of 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane?

The InChIKey is WOGVENCDLKHYTO-FXLDNOMGSA-N. The full InChI is InChI=1S/C23H27N5O2.2C2H6/c1-23(2,29)17-9-7-14(8-10-17)15-11-16(12-15)22-27-21(24)18-5-4-6-19(30-3)20(18)25-13-26-28-22;2*1-2/h4-10,13,15-16,29H,11-12,24H2,1-3H3,(H,27,28);2*1-2H3/b21-18-,25-20+,26-13-;;.

What are the key properties of 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane?

2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane has a molecular weight of 465.64 g/mol, XLogP of 6.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(7-amino-11-methoxy-4H-1,3,4,6-benzotetrazonin-5-yl)cyclobutyl]phenyl]propan-2-ol;ethane is sourced from PubChem (CID 169150876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).