butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate

C17H33N5O6 — CID 86649097

IUPACbutyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCCCCOC(=O)NCCCOCCOCCOCCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C17H33N5O6/c1-2-3-10-28-17(24)20-7-5-9-26-12-14-27-13-11-25-8-4-6-19-16(23)15-21-22-18/h2-15H2,1H3,(H,19,23)(H,20,24)
InChIKeyURMTWNLGHXEWJL-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.77
Rot. Bonds19

About butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate

butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate (PubChem CID 86649097) has the molecular formula C17H33N5O6 and a molecular weight of 403.48 g/mol. Its IUPAC name is butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate.

Molecular Properties

Compound Namebutyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate
PubChem CID86649097
Molecular FormulaC17H33N5O6
Molecular Weight403.48 g/mol
Exact Mass403.24
IUPAC Namebutyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate
SMILESCCCCOC(=O)NCCCOCCOCCOCCCNC(=O)CN=[N+]=[N-]
InChIInChI=1S/C17H33N5O6/c1-2-3-10-28-17(24)20-7-5-9-26-12-14-27-13-11-25-8-4-6-19-16(23)15-21-22-18/h2-15H2,1H3,(H,19,23)(H,20,24)
InChIKeyURMTWNLGHXEWJL-UHFFFAOYSA-N
XLogP1.77
TPSA143.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-azido-N-octylacetamide
CID 91620085
3-[3-(butylamino)propoxy]propyl N-butylcarbamate
CID 87800133
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl N-butylcarbamate
CID 87800819
butyl N-[2-(pentanoylamino)ethyl]carbamate
CID 108573829
N'-(3-butoxypropyl)-N-butylbutanediamide
CID 4602776
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
N-(3-butoxypropyl)-2-(propylamino)acetamide
CID 115574332
2-hydroxyethyl N-(3-propoxypropyl)carbamate
CID 82947518
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
2-[2-(2-butoxyethoxy)ethoxy]-N-butylacetamide
CID 155190113
N-(4-aminobutyl)-2-azidoacetamide
CID 137350213

Frequently Asked Questions

What is the IUPAC name of butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The IUPAC name of butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate (CID 86649097) is butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate.
What is the SMILES notation for butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The canonical SMILES for butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate is CCCCOC(=O)NCCCOCCOCCOCCCNC(=O)CN=[N+]=[N-].
What is the InChIKey of butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
The InChIKey is URMTWNLGHXEWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O6/c1-2-3-10-28-17(24)20-7-5-9-26-12-14-27-13-11-25-8-4-6-19-16(23)15-21-22-18/h2-15H2,1H3,(H,19,23)(H,20,24).
What are the key properties of butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate?
butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 1.77, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate is sourced from PubChem (CID 86649097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).