ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol

C25H44N6O2 — CID 168901166

IUPACethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol
SMILESCC.CCOC(CNC)CN1CC2(CCN(C(/C=C(\N)c3ccccc3O)=C(N)N)CC2)C1
InChIInChI=1S/C23H38N6O2.C2H6/c1-3-31-17(13-27-2)14-28-15-23(16-28)8-10-29(11-9-23)20(22(25)26)12-19(24)18-6-4-5-7-21(18)30;1-2/h4-7,12,17,27,30H,3,8-11,13-16,24-26H2,1-2H3;1-2H3/b19-12-;
InChIKeyVPAZYKUFGUUZPG-JHMJKTBASA-N
MW460.67 g/mol
LogP1.83
Rot. Bonds9

About ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol

ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol (PubChem CID 168901166) has the molecular formula C25H44N6O2 and a molecular weight of 460.67 g/mol. Its IUPAC name is ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Nameethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol
PubChem CID168901166
Molecular FormulaC25H44N6O2
Molecular Weight460.67 g/mol
Exact Mass460.35
IUPAC Nameethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol
SMILESCC.CCOC(CNC)CN1CC2(CCN(C(/C=C(\N)c3ccccc3O)=C(N)N)CC2)C1
InChIInChI=1S/C23H38N6O2.C2H6/c1-3-31-17(13-27-2)14-28-15-23(16-28)8-10-29(11-9-23)20(22(25)26)12-19(24)18-6-4-5-7-21(18)30;1-2/h4-7,12,17,27,30H,3,8-11,13-16,24-26H2,1-2H3;1-2H3/b19-12-;
InChIKeyVPAZYKUFGUUZPG-JHMJKTBASA-N
XLogP1.83
TPSA126.03 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol?
The IUPAC name of ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol (CID 168901166) is ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol is CC.CCOC(CNC)CN1CC2(CCN(C(/C=C(\N)c3ccccc3O)=C(N)N)CC2)C1.
What is the InChIKey of ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol?
The InChIKey is VPAZYKUFGUUZPG-JHMJKTBASA-N. The full InChI is InChI=1S/C23H38N6O2.C2H6/c1-3-31-17(13-27-2)14-28-15-23(16-28)8-10-29(11-9-23)20(22(25)26)12-19(24)18-6-4-5-7-21(18)30;1-2/h4-7,12,17,27,30H,3,8-11,13-16,24-26H2,1-2H3;1-2H3/b19-12-;.
What are the key properties of ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol?
ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol has a molecular weight of 460.67 g/mol, XLogP of 1.83, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(1Z)-1,4,4-triamino-3-[2-[2-ethoxy-3-(methylamino)propyl]-2,7-diazaspiro[3.5]nonan-7-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 168901166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).