ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C22H40N2O7 — CID 144965448

IUPACethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC.CC(C)(C)OC(=O)NCC(=O)O.Cc1ccc(OCCOCCOCCN)cc1
InChIInChI=1S/C13H21NO3.C7H13NO4.C2H6/c1-12-2-4-13(5-3-12)17-11-10-16-9-8-15-7-6-14;1-7(2,3)12-6(11)8-4-5(9)10;1-2/h2-5H,6-11,14H2,1H3;4H2,1-3H3,(H,8,11)(H,9,10);1-2H3
InChIKeyIDLZJOIXBDJOSH-UHFFFAOYSA-N
MW444.57 g/mol
LogP2.99
Rot. Bonds11

About ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 144965448) has the molecular formula C22H40N2O7 and a molecular weight of 444.57 g/mol. Its IUPAC name is ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Nameethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID144965448
Molecular FormulaC22H40N2O7
Molecular Weight444.57 g/mol
Exact Mass444.28
IUPAC Nameethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCC.CC(C)(C)OC(=O)NCC(=O)O.Cc1ccc(OCCOCCOCCN)cc1
InChIInChI=1S/C13H21NO3.C7H13NO4.C2H6/c1-12-2-4-13(5-3-12)17-11-10-16-9-8-15-7-6-14;1-7(2,3)12-6(11)8-4-5(9)10;1-2/h2-5H,6-11,14H2,1H3;4H2,1-3H3,(H,8,11)(H,9,10);1-2H3
InChIKeyIDLZJOIXBDJOSH-UHFFFAOYSA-N
XLogP2.99
TPSA129.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 144965448) is ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is CC.CC(C)(C)OC(=O)NCC(=O)O.Cc1ccc(OCCOCCOCCN)cc1.
What is the InChIKey of ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is IDLZJOIXBDJOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3.C7H13NO4.C2H6/c1-12-2-4-13(5-3-12)17-11-10-16-9-8-15-7-6-14;1-7(2,3)12-6(11)8-4-5(9)10;1-2/h2-5H,6-11,14H2,1H3;4H2,1-3H3,(H,8,11)(H,9,10);1-2H3.
What are the key properties of ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 444.57 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 144965448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).