N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide

C27H53N3O2 — CID 154225120

IUPACN-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCN(C)CCCNC(C)=O
InChIInChI=1S/C27H53N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)29-23-20-25-30(3)24-19-22-28-26(2)31/h11-12H,4-10,13-25H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyOXBRMIJLMDSSHI-UHFFFAOYSA-N
MW451.74 g/mol
LogP5.99
Rot. Bonds23

About N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide

N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide (PubChem CID 154225120) has the molecular formula C27H53N3O2 and a molecular weight of 451.74 g/mol. Its IUPAC name is N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide.

Molecular Properties

Compound NameN-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide
PubChem CID154225120
Molecular FormulaC27H53N3O2
Molecular Weight451.74 g/mol
Exact Mass451.41
IUPAC NameN-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCN(C)CCCNC(C)=O
InChIInChI=1S/C27H53N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)29-23-20-25-30(3)24-19-22-28-26(2)31/h11-12H,4-10,13-25H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyOXBRMIJLMDSSHI-UHFFFAOYSA-N
XLogP5.99
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
CID 172726509
(Z)-N-[4-[methyl-[5-[methyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]amino]pent-2-enyl]amino]butyl]octadec-9-enamide;dihydrobromide
CID 175897161
N-[3-[2-hydroxyethyl(methyl)amino]propyl]pentadecanamide
CID 102462917
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide?
The IUPAC name of N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide (CID 154225120) is N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide.
What is the SMILES notation for N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide?
The canonical SMILES for N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NCCCN(C)CCCNC(C)=O.
What is the InChIKey of N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide?
The InChIKey is OXBRMIJLMDSSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)29-23-20-25-30(3)24-19-22-28-26(2)31/h11-12H,4-10,13-25H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide?
N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide has a molecular weight of 451.74 g/mol, XLogP of 5.99, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide is sourced from PubChem (CID 154225120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).