1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate

C13H26N2O4 — CID 21363028

IUPAC1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate
SMILESCCC(O)CN(CNCC(CC)OC(C)=O)C(C)=O
InChIInChI=1S/C13H26N2O4/c1-5-12(18)8-15(10(3)16)9-14-7-13(6-2)19-11(4)17/h12-14,18H,5-9H2,1-4H3
InChIKeyZPISSHGXHCWRCV-UHFFFAOYSA-N
MW274.36 g/mol
LogP0.49
Rot. Bonds9

About 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate

1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate (PubChem CID 21363028) has the molecular formula C13H26N2O4 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate.

Molecular Properties

Compound Name1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate
PubChem CID21363028
Molecular FormulaC13H26N2O4
Molecular Weight274.36 g/mol
Exact Mass274.19
IUPAC Name1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate
SMILESCCC(O)CN(CNCC(CC)OC(C)=O)C(C)=O
InChIInChI=1S/C13H26N2O4/c1-5-12(18)8-15(10(3)16)9-14-7-13(6-2)19-11(4)17/h12-14,18H,5-9H2,1-4H3
InChIKeyZPISSHGXHCWRCV-UHFFFAOYSA-N
XLogP0.49
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate?
The IUPAC name of 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate (CID 21363028) is 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate.
What is the SMILES notation for 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate?
The canonical SMILES for 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate is CCC(O)CN(CNCC(CC)OC(C)=O)C(C)=O.
What is the InChIKey of 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate?
The InChIKey is ZPISSHGXHCWRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4/c1-5-12(18)8-15(10(3)16)9-14-7-13(6-2)19-11(4)17/h12-14,18H,5-9H2,1-4H3.
What are the key properties of 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate?
1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate has a molecular weight of 274.36 g/mol, XLogP of 0.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[acetyl(2-hydroxybutyl)amino]methylamino]butan-2-yl acetate is sourced from PubChem (CID 21363028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).