3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate

C14H28N2O4 — CID 20759760

IUPAC3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate
SMILESCOCCCOC(=O)CCC(=O)NCCCCCCN
InChIInChI=1S/C14H28N2O4/c1-19-11-6-12-20-14(18)8-7-13(17)16-10-5-3-2-4-9-15/h2-12,15H2,1H3,(H,16,17)
InChIKeyZEIXKAUVSNVTSQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP0.98
Rot. Bonds13

About 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate

3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate (PubChem CID 20759760) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate.

Molecular Properties

Compound Name3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate
PubChem CID20759760
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate
SMILESCOCCCOC(=O)CCC(=O)NCCCCCCN
InChIInChI=1S/C14H28N2O4/c1-19-11-6-12-20-14(18)8-7-13(17)16-10-5-3-2-4-9-15/h2-12,15H2,1H3,(H,16,17)
InChIKeyZEIXKAUVSNVTSQ-UHFFFAOYSA-N
XLogP0.98
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate?
The IUPAC name of 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate (CID 20759760) is 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate.
What is the SMILES notation for 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate?
The canonical SMILES for 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate is COCCCOC(=O)CCC(=O)NCCCCCCN.
What is the InChIKey of 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate?
The InChIKey is ZEIXKAUVSNVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-19-11-6-12-20-14(18)8-7-13(17)16-10-5-3-2-4-9-15/h2-12,15H2,1H3,(H,16,17).
What are the key properties of 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate?
3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate has a molecular weight of 288.39 g/mol, XLogP of 0.98, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-(6-aminohexylamino)-4-oxobutanoate is sourced from PubChem (CID 20759760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).