butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate

C22H43N3O4 — CID 11258474

IUPACbutyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
SMILESCCCCOC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN
InChIInChI=1S/C22H43N3O4/c1-2-3-19-29-22(28)15-9-6-12-18-25-21(27)14-8-5-11-17-24-20(26)13-7-4-10-16-23/h2-19,23H2,1H3,(H,24,26)(H,25,27)
InChIKeyZYIVXHZTNYVGLF-UHFFFAOYSA-N
MW413.60 g/mol
LogP3.20
Rot. Bonds20

About butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate

butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate (PubChem CID 11258474) has the molecular formula C22H43N3O4 and a molecular weight of 413.60 g/mol. Its IUPAC name is butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate.

Molecular Properties

Compound Namebutyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
PubChem CID11258474
Molecular FormulaC22H43N3O4
Molecular Weight413.60 g/mol
Exact Mass413.33
IUPAC Namebutyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate
SMILESCCCCOC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN
InChIInChI=1S/C22H43N3O4/c1-2-3-19-29-22(28)15-9-6-12-18-25-21(27)14-8-5-11-17-24-20(26)13-7-4-10-16-23/h2-19,23H2,1H3,(H,24,26)(H,25,27)
InChIKeyZYIVXHZTNYVGLF-UHFFFAOYSA-N
XLogP3.20
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
N-(9-aminononyl)nonanamide
CID 154091260
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(4-aminobutyl)tetracosanamide
CID 171117181
butyl 7-aminoheptanoate
CID 20502898
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
6-amino-N-butylhexanamide
CID 14914743
7-amino-N-butylheptanamide
CID 24689519
(6-oxo-6-tetradecoxyhexyl)carbamic acid;tetradecyl 6-aminohexanoate
CID 173280920
[6-oxo-6-(propylamino)hexyl] octanoate
CID 157347257
methane;octatetracontyl 10-[3-(methylamino)propylamino]-10-oxodecanoate
CID 159082584

Frequently Asked Questions

What is the IUPAC name of butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
The IUPAC name of butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate (CID 11258474) is butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate.
What is the SMILES notation for butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
The canonical SMILES for butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate is CCCCOC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCN.
What is the InChIKey of butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
The InChIKey is ZYIVXHZTNYVGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O4/c1-2-3-19-29-22(28)15-9-6-12-18-25-21(27)14-8-5-11-17-24-20(26)13-7-4-10-16-23/h2-19,23H2,1H3,(H,24,26)(H,25,27).
What are the key properties of butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate?
butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate has a molecular weight of 413.60 g/mol, XLogP of 3.20, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[6-(6-aminohexanoylamino)hexanoylamino]hexanoate is sourced from PubChem (CID 11258474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).