(dibutylamino) 2-(dodecanoylamino)acetate

C22H44N2O3 — CID 87640698

IUPAC(dibutylamino) 2-(dodecanoylamino)acetate
SMILESCCCCCCCCCCCC(=O)NCC(=O)ON(CCCC)CCCC
InChIInChI=1S/C22H44N2O3/c1-4-7-10-11-12-13-14-15-16-17-21(25)23-20-22(26)27-24(18-8-5-2)19-9-6-3/h4-20H2,1-3H3,(H,23,25)
InChIKeyHOSKBEOSGFPWAY-UHFFFAOYSA-N
MW384.61 g/mol
LogP5.38
Rot. Bonds19

About (dibutylamino) 2-(dodecanoylamino)acetate

(dibutylamino) 2-(dodecanoylamino)acetate (PubChem CID 87640698) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is (dibutylamino) 2-(dodecanoylamino)acetate.

Molecular Properties

Compound Name(dibutylamino) 2-(dodecanoylamino)acetate
PubChem CID87640698
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name(dibutylamino) 2-(dodecanoylamino)acetate
SMILESCCCCCCCCCCCC(=O)NCC(=O)ON(CCCC)CCCC
InChIInChI=1S/C22H44N2O3/c1-4-7-10-11-12-13-14-15-16-17-21(25)23-20-22(26)27-24(18-8-5-2)19-9-6-3/h4-20H2,1-3H3,(H,23,25)
InChIKeyHOSKBEOSGFPWAY-UHFFFAOYSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
bis(dibutylamino) (2R)-2-(dodecanoylamino)pentanedioate
CID 87660372
N-(hydroxymethyl)henicosanamide
CID 102116485
(dibutylamino) propanoate
CID 154448533
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
sodium;[bis(2-hydroxyethyl)amino] dodecanoate;hydride
CID 175434885
N-[2-(dibutylamino)ethyl]dodecanamide
CID 23372327
N-[2-[tert-butyl(methyl)amino]-2-oxoethyl]octanamide
CID 166884703
[3-(hexadecanoylamino)propyl-methylamino] tetradecanoate
CID 100955044
N-[(octadecanoylamino)methyl]tetracosanamide
CID 123600092
N-ethylhexadecanamide
CID 18377756
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407

Frequently Asked Questions

What is the IUPAC name of (dibutylamino) 2-(dodecanoylamino)acetate?
The IUPAC name of (dibutylamino) 2-(dodecanoylamino)acetate (CID 87640698) is (dibutylamino) 2-(dodecanoylamino)acetate.
What is the SMILES notation for (dibutylamino) 2-(dodecanoylamino)acetate?
The canonical SMILES for (dibutylamino) 2-(dodecanoylamino)acetate is CCCCCCCCCCCC(=O)NCC(=O)ON(CCCC)CCCC.
What is the InChIKey of (dibutylamino) 2-(dodecanoylamino)acetate?
The InChIKey is HOSKBEOSGFPWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3/c1-4-7-10-11-12-13-14-15-16-17-21(25)23-20-22(26)27-24(18-8-5-2)19-9-6-3/h4-20H2,1-3H3,(H,23,25).
What are the key properties of (dibutylamino) 2-(dodecanoylamino)acetate?
(dibutylamino) 2-(dodecanoylamino)acetate has a molecular weight of 384.61 g/mol, XLogP of 5.38, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (dibutylamino) 2-(dodecanoylamino)acetate is sourced from PubChem (CID 87640698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).