2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide

C26H52N4O2 — CID 2930947

IUPAC2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide
SMILESCCCCC(CC)C(=O)NCCCN1CCN(CCCNC(=O)C(CC)CCCC)CC1
InChIInChI=1S/C26H52N4O2/c1-5-9-13-23(7-3)25(31)27-15-11-17-29-19-21-30(22-20-29)18-12-16-28-26(32)24(8-4)14-10-6-2/h23-24H,5-22H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyCCXXXAZPHJPDFJ-UHFFFAOYSA-N
MW452.73 g/mol
LogP4.05
Rot. Bonds18

About 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide

2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide (PubChem CID 2930947) has the molecular formula C26H52N4O2 and a molecular weight of 452.73 g/mol. Its IUPAC name is 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide.

Molecular Properties

Compound Name2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide
PubChem CID2930947
Molecular FormulaC26H52N4O2
Molecular Weight452.73 g/mol
Exact Mass452.41
IUPAC Name2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide
SMILESCCCCC(CC)C(=O)NCCCN1CCN(CCCNC(=O)C(CC)CCCC)CC1
InChIInChI=1S/C26H52N4O2/c1-5-9-13-23(7-3)25(31)27-15-11-17-29-19-21-30(22-20-29)18-12-16-28-26(32)24(8-4)14-10-6-2/h23-24H,5-22H2,1-4H3,(H,27,31)(H,28,32)
InChIKeyCCXXXAZPHJPDFJ-UHFFFAOYSA-N
XLogP4.05
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide?
The IUPAC name of 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide (CID 2930947) is 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide.
What is the SMILES notation for 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide?
The canonical SMILES for 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide is CCCCC(CC)C(=O)NCCCN1CCN(CCCNC(=O)C(CC)CCCC)CC1.
What is the InChIKey of 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide?
The InChIKey is CCXXXAZPHJPDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52N4O2/c1-5-9-13-23(7-3)25(31)27-15-11-17-29-19-21-30(22-20-29)18-12-16-28-26(32)24(8-4)14-10-6-2/h23-24H,5-22H2,1-4H3,(H,27,31)(H,28,32).
What are the key properties of 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide?
2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide has a molecular weight of 452.73 g/mol, XLogP of 4.05, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-[4-[3-(2-ethylhexanoylamino)propyl]piperazin-1-yl]propyl]hexanamide is sourced from PubChem (CID 2930947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).