N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide

C44H66N10O12 — CID 167693015

IUPACN-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cc(NC(=O)CC)cc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])c1.CCC(=O)Nc1ccc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])cc1NC(=O)CC
InChIInChI=1S/2C22H33N5O6/c1-3-21(29)25-18-8-7-17(16-19(18)26-22(30)4-2)20(28)6-5-10-31-12-14-33-15-13-32-11-9-24-27-23;1-3-21(29)25-18-14-17(15-19(16-18)26-22(30)4-2)20(28)6-5-8-31-10-12-33-13-11-32-9-7-24-27-23/h7-8,16H,3-6,9-15H2,1-2H3,(H,25,29)(H,26,30);14-16H,3-13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyXFSIWNNBGDATGY-UHFFFAOYSA-N
MW927.07 g/mol
LogP7.41
Rot. Bonds36

About N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide

N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide (PubChem CID 167693015) has the molecular formula C44H66N10O12 and a molecular weight of 927.07 g/mol. Its IUPAC name is N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide
PubChem CID167693015
Molecular FormulaC44H66N10O12
Molecular Weight927.07 g/mol
Exact Mass926.49
IUPAC NameN-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide
SMILESCCC(=O)Nc1cc(NC(=O)CC)cc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])c1.CCC(=O)Nc1ccc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])cc1NC(=O)CC
InChIInChI=1S/2C22H33N5O6/c1-3-21(29)25-18-8-7-17(16-19(18)26-22(30)4-2)20(28)6-5-10-31-12-14-33-15-13-32-11-9-24-27-23;1-3-21(29)25-18-14-17(15-19(16-18)26-22(30)4-2)20(28)6-5-8-31-10-12-33-13-11-32-9-7-24-27-23/h7-8,16H,3-6,9-15H2,1-2H3,(H,25,29)(H,26,30);14-16H,3-13H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyXFSIWNNBGDATGY-UHFFFAOYSA-N
XLogP7.41
TPSA303.44 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.07
LogP ≤ 57.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide?
The IUPAC name of N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide (CID 167693015) is N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide.
What is the SMILES notation for N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide?
The canonical SMILES for N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide is CCC(=O)Nc1cc(NC(=O)CC)cc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])c1.CCC(=O)Nc1ccc(C(=O)CCCOCCOCCOCCN=[N+]=[N-])cc1NC(=O)CC.
What is the InChIKey of N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide?
The InChIKey is XFSIWNNBGDATGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H33N5O6/c1-3-21(29)25-18-8-7-17(16-19(18)26-22(30)4-2)20(28)6-5-10-31-12-14-33-15-13-32-11-9-24-27-23;1-3-21(29)25-18-14-17(15-19(16-18)26-22(30)4-2)20(28)6-5-8-31-10-12-33-13-11-32-9-7-24-27-23/h7-8,16H,3-6,9-15H2,1-2H3,(H,25,29)(H,26,30);14-16H,3-13H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide?
N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide has a molecular weight of 927.07 g/mol, XLogP of 7.41, 36 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-5-(propanoylamino)phenyl]propanamide;N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-(propanoylamino)phenyl]propanamide is sourced from PubChem (CID 167693015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).