3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide

C16H31N7O5 — CID 166765599

IUPAC3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide
SMILESCN(CC(=O)NCCCN=[N+]=[N-])C(=O)CN(C)C(=O)CCOCCOCCN
InChIInChI=1S/C16H31N7O5/c1-22(12-14(24)19-6-3-7-20-21-18)16(26)13-23(2)15(25)4-8-27-10-11-28-9-5-17/h3-13,17H2,1-2H3,(H,19,24)
InChIKeyHODIHTJEKBIPOK-UHFFFAOYSA-N
MW401.47 g/mol
LogP-0.90
Rot. Bonds16

About 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide

3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide (PubChem CID 166765599) has the molecular formula C16H31N7O5 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide
PubChem CID166765599
Molecular FormulaC16H31N7O5
Molecular Weight401.47 g/mol
Exact Mass401.24
IUPAC Name3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide
SMILESCN(CC(=O)NCCCN=[N+]=[N-])C(=O)CN(C)C(=O)CCOCCOCCN
InChIInChI=1S/C16H31N7O5/c1-22(12-14(24)19-6-3-7-20-21-18)16(26)13-23(2)15(25)4-8-27-10-11-28-9-5-17/h3-13,17H2,1-2H3,(H,19,24)
InChIKeyHODIHTJEKBIPOK-UHFFFAOYSA-N
XLogP-0.90
TPSA162.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 5-0.90
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide (CID 166765599) is 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide is CN(CC(=O)NCCCN=[N+]=[N-])C(=O)CN(C)C(=O)CCOCCOCCN.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide?
The InChIKey is HODIHTJEKBIPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N7O5/c1-22(12-14(24)19-6-3-7-20-21-18)16(26)13-23(2)15(25)4-8-27-10-11-28-9-5-17/h3-13,17H2,1-2H3,(H,19,24).
What are the key properties of 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide?
3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide has a molecular weight of 401.47 g/mol, XLogP of -0.90, 16 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethoxy]-N-[2-[[2-(3-azidopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 166765599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).