methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate

C13H26N2O3 — CID 62010774

IUPACmethyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate
SMILESCCCCNC(=O)C(C)N(CCC)CC(=O)OC
InChIInChI=1S/C13H26N2O3/c1-5-7-8-14-13(17)11(3)15(9-6-2)10-12(16)18-4/h11H,5-10H2,1-4H3,(H,14,17)
InChIKeyTZOHUXYHTLMRRV-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.18
Rot. Bonds9

About methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate

methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate (PubChem CID 62010774) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate
PubChem CID62010774
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate
SMILESCCCCNC(=O)C(C)N(CCC)CC(=O)OC
InChIInChI=1S/C13H26N2O3/c1-5-7-8-14-13(17)11(3)15(9-6-2)10-12(16)18-4/h11H,5-10H2,1-4H3,(H,14,17)
InChIKeyTZOHUXYHTLMRRV-UHFFFAOYSA-N
XLogP1.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate
CID 62026762
methyl 2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-propylamino]acetate
CID 62012910
ethyl 2-[[1-oxo-1-(pentylamino)propan-2-yl]-propylamino]acetate
CID 62026570
methyl 2-[[1-(cyclohexylamino)-1-oxopropan-2-yl]-propylamino]acetate
CID 62011561
methyl 2-[[1-(diethylamino)-1-oxopropan-2-yl]-propylamino]acetate
CID 62011369
methyl 2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953645
methyl 2-[methyl-[1-oxo-1-(propylamino)propan-2-yl]amino]acetate
CID 60677105
2-[2-aminoethyl(propyl)amino]-N-propylpropanamide
CID 61349368
methyl 2-[ethyl-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]amino]acetate
CID 62011390
methyl 2-[2-butoxyethyl(propan-2-yl)amino]acetate
CID 55208271
2-[butyl(2-hydroxyethyl)amino]-N-pentylpropanamide
CID 62016391
methyl 2-[[2-(dipropylamino)-2-oxoethyl]-propan-2-ylamino]acetate
CID 62027203

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate?
The IUPAC name of methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate (CID 62010774) is methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate.
What is the SMILES notation for methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate?
The canonical SMILES for methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate is CCCCNC(=O)C(C)N(CCC)CC(=O)OC.
What is the InChIKey of methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate?
The InChIKey is TZOHUXYHTLMRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-7-8-14-13(17)11(3)15(9-6-2)10-12(16)18-4/h11H,5-10H2,1-4H3,(H,14,17).
What are the key properties of methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate?
methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate has a molecular weight of 258.36 g/mol, XLogP of 1.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(butylamino)-1-oxopropan-2-yl]-propylamino]acetate is sourced from PubChem (CID 62010774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).