2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol

C21H46N4O6 — CID 162754791

IUPAC2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol
SMILESCNC(O)COCCOCCOCCOC/C(N)=C/NCCC(C)(C)OCC(C)(C)N
InChIInChI=1S/C21H46N4O6/c1-20(2,23)17-31-21(3,4)6-7-25-14-18(22)15-29-12-10-27-8-9-28-11-13-30-16-19(26)24-5/h14,19,24-26H,6-13,15-17,22-23H2,1-5H3/b18-14-
InChIKeyQVQHANYRLKESGC-JXAWBTAJSA-N
MW450.62 g/mol
LogP-0.10
Rot. Bonds21

About 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol

2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol (PubChem CID 162754791) has the molecular formula C21H46N4O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol.

Molecular Properties

Compound Name2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol
PubChem CID162754791
Molecular FormulaC21H46N4O6
Molecular Weight450.62 g/mol
Exact Mass450.34
IUPAC Name2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol
SMILESCNC(O)COCCOCCOCCOC/C(N)=C/NCCC(C)(C)OCC(C)(C)N
InChIInChI=1S/C21H46N4O6/c1-20(2,23)17-31-21(3,4)6-7-25-14-18(22)15-29-12-10-27-8-9-28-11-13-30-16-19(26)24-5/h14,19,24-26H,6-13,15-17,22-23H2,1-5H3/b18-14-
InChIKeyQVQHANYRLKESGC-JXAWBTAJSA-N
XLogP-0.10
TPSA142.48 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol?
The IUPAC name of 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol (CID 162754791) is 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol.
What is the SMILES notation for 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol?
The canonical SMILES for 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol is CNC(O)COCCOCCOCCOC/C(N)=C/NCCC(C)(C)OCC(C)(C)N.
What is the InChIKey of 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol?
The InChIKey is QVQHANYRLKESGC-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H46N4O6/c1-20(2,23)17-31-21(3,4)6-7-25-14-18(22)15-29-12-10-27-8-9-28-11-13-30-16-19(26)24-5/h14,19,24-26H,6-13,15-17,22-23H2,1-5H3/b18-14-.
What are the key properties of 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol?
2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol has a molecular weight of 450.62 g/mol, XLogP of -0.10, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[(Z)-2-amino-3-[[3-(2-amino-2-methylpropoxy)-3-methylbutyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]-1-(methylamino)ethanol is sourced from PubChem (CID 162754791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).