N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide

C46H92N4O2 — CID 54494521

IUPACN-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C46H92N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-45(51)47-37-33-39-49-41-43-50(44-42-49)40-34-38-48-46(52)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyXYCQDKJVOVKQRP-UHFFFAOYSA-N
MW733.27 g/mol
LogP12.14
Rot. Bonds40

About N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide

N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide (PubChem CID 54494521) has the molecular formula C46H92N4O2 and a molecular weight of 733.27 g/mol. Its IUPAC name is N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide.

Molecular Properties

Compound NameN-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
PubChem CID54494521
Molecular FormulaC46H92N4O2
Molecular Weight733.27 g/mol
Exact Mass732.72
IUPAC NameN-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCCCCCCCCCCCCCCC)CC1
InChIInChI=1S/C46H92N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-45(51)47-37-33-39-49-41-43-50(44-42-49)40-34-38-48-46(52)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,47,51)(H,48,52)
InChIKeyXYCQDKJVOVKQRP-UHFFFAOYSA-N
XLogP12.14
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.27
LogP ≤ 512.14
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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Related Compounds

N-[3-(4-ethylpiperazin-1-yl)propyl]pentanamide
CID 144835640
N-(3-morpholin-4-ylpropyl)octadecanamide;phosphoric acid
CID 172692510
ethane;5-(4-methylpiperazin-1-yl)-N-propylpentanamide
CID 176967624
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
N-[8-(heptanoylamino)octyl]heptanamide
CID 3252783
N-octadecyloctanamide
CID 5161729
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide?
The IUPAC name of N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide (CID 54494521) is N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide.
What is the SMILES notation for N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide?
The canonical SMILES for N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCCN1CCN(CCCNC(=O)CCCCCCCCCCCCCCCCC)CC1.
What is the InChIKey of N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide?
The InChIKey is XYCQDKJVOVKQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H92N4O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-45(51)47-37-33-39-49-41-43-50(44-42-49)40-34-38-48-46(52)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44H2,1-2H3,(H,47,51)(H,48,52).
What are the key properties of N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide?
N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide has a molecular weight of 733.27 g/mol, XLogP of 12.14, 40 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(octadecanoylamino)propyl]piperazin-1-yl]propyl]octadecanamide is sourced from PubChem (CID 54494521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).