N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen

C22H47N5O3 — CID 142385800

About N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen

N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen (PubChem CID 142385800) has the molecular formula C22H47N5O3 and a molecular weight of 429.65 g/mol. Its IUPAC name is N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen.

Molecular Properties

• Compound Name: N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen
• PubChem CID: 142385800
• Molecular Formula: C22H47N5O3
• Molecular Weight: 429.65 g/mol
• Exact Mass: 429.37
• IUPAC Name: N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen
• SMILES: CCNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H]
• InChI: InChI=1S/C22H45N5O3.H2/c1-3-23-4-13-29-16-11-26-19-22-18-21(26)20-27(22)12-17-30-15-10-25-7-5-24(6-8-25)9-14-28-2;/h21-23H,3-20H2,1-2H3;1H/t21-,22?;/m0./s1
• InChIKey: ZOMKRLNCRGOQFZ-GYFCLUQUSA-N
• XLogP: -0.10
• TPSA: 52.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.65
LogP ≤ 5	-0.10
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 N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?

The IUPAC name of N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen (CID 142385800) is N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen.

What is the SMILES notation for N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?

The canonical SMILES for N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen is CCNCCOCCN1CC2C[C@H]1CN2CCOCCN1CCN(CCOC)CC1.[H][H].

What is the InChIKey of N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?

The InChIKey is ZOMKRLNCRGOQFZ-GYFCLUQUSA-N. The full InChI is InChI=1S/C22H45N5O3.H2/c1-3-23-4-13-29-16-11-26-19-22-18-21(26)20-27(22)12-17-30-15-10-25-7-5-24(6-8-25)9-14-28-2;/h21-23H,3-20H2,1-2H3;1H/t21-,22?;/m0./s1.

What are the key properties of N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen?

N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen has a molecular weight of 429.65 g/mol, XLogP of -0.10, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[2-[(1S)-5-[2-[2-[4-(2-methoxyethyl)piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethanamine;molecular hydrogen is sourced from PubChem (CID 142385800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).