undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate

C26H53N3O2 — CID 171562701

IUPACundecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1CCC(NCCCN(C)C)C1
InChIInChI=1S/C26H53N3O2/c1-4-5-6-7-8-9-10-11-15-23-31-26(30)17-13-12-14-21-29-22-18-25(24-29)27-19-16-20-28(2)3/h25,27H,4-24H2,1-3H3
InChIKeyHVFNQHZKKUFOAU-UHFFFAOYSA-N
MW439.73 g/mol
LogP5.24
Rot. Bonds21

About undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate

undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate (PubChem CID 171562701) has the molecular formula C26H53N3O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate
PubChem CID171562701
Molecular FormulaC26H53N3O2
Molecular Weight439.73 g/mol
Exact Mass439.41
IUPAC Nameundecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1CCC(NCCCN(C)C)C1
InChIInChI=1S/C26H53N3O2/c1-4-5-6-7-8-9-10-11-15-23-31-26(30)17-13-12-14-21-29-22-18-25(24-29)27-19-16-20-28(2)3/h25,27H,4-24H2,1-3H3
InChIKeyHVFNQHZKKUFOAU-UHFFFAOYSA-N
XLogP5.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 174288851
potassium;8-heptadecan-9-yloxy-8-oxooctan-1-olate;undecyl 7-[3-[3-(dimethylamino)propanoyloxy]pyrrolidin-1-yl]heptanoate
CID 171562674
undecyl 6-[(4-hydroxycyclohexyl)amino]hexanoate
CID 170698268
2-[[[1-[1-[3-(dimethylamino)propyl]piperidin-4-yl]piperidin-4-yl]amino]-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 139882757
2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate
CID 70104121
dodecyl 3-(dimethylamino)propanoate
CID 11483031
2-[[1-[2-(dimethylamino)ethyl]pyrrolidin-3-yl]amino]ethanol
CID 117004407
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
butyl 4-(dimethylamino)butanoate
CID 89434908

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate?
The IUPAC name of undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate (CID 171562701) is undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate.
What is the SMILES notation for undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate?
The canonical SMILES for undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN1CCC(NCCCN(C)C)C1.
What is the InChIKey of undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate?
The InChIKey is HVFNQHZKKUFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N3O2/c1-4-5-6-7-8-9-10-11-15-23-31-26(30)17-13-12-14-21-29-22-18-25(24-29)27-19-16-20-28(2)3/h25,27H,4-24H2,1-3H3.
What are the key properties of undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate?
undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate has a molecular weight of 439.73 g/mol, XLogP of 5.24, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate is sourced from PubChem (CID 171562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).