N-pentan-3-yldocosanamide

C27H55NO — CID 123339332

IUPACN-pentan-3-yldocosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC)CC
InChIInChI=1S/C27H55NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29)28-26(5-2)6-3/h26H,4-25H2,1-3H3,(H,28,29)
InChIKeyJXVQCHKDBKIZNG-UHFFFAOYSA-N
MW409.74 g/mol
LogP9.11
Rot. Bonds23

About N-pentan-3-yldocosanamide

N-pentan-3-yldocosanamide (PubChem CID 123339332) has the molecular formula C27H55NO and a molecular weight of 409.74 g/mol. Its IUPAC name is N-pentan-3-yldocosanamide.

Molecular Properties

Compound NameN-pentan-3-yldocosanamide
PubChem CID123339332
Molecular FormulaC27H55NO
Molecular Weight409.74 g/mol
Exact Mass409.43
IUPAC NameN-pentan-3-yldocosanamide
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC)CC
InChIInChI=1S/C27H55NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29)28-26(5-2)6-3/h26H,4-25H2,1-3H3,(H,28,29)
InChIKeyJXVQCHKDBKIZNG-UHFFFAOYSA-N
XLogP9.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.74
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-hydroxybutan-2-yl]hexanamide
CID 104981701
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
N-(1-aminopentan-3-yl)hexanamide
CID 62652516
N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-butan-2-ylhexacosanamide
CID 163047877
N-(1-hydroxybutan-2-yl)pentanamide
CID 43417907
N-butan-2-ylnonanamide
CID 4188803
6-formamido-N-pentan-3-ylhexanamide
CID 177031400
N-(1-amino-1-sulfanylidenepentan-3-yl)hexanamide
CID 62651450
N-(1-amino-1-hydroxyiminopentan-3-yl)decanamide
CID 77069122
N-(1-cyanopropyl)heptanamide
CID 115605228
heptyl 5-oxo-5-(pentan-3-ylamino)pentanoate
CID 91706354

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yldocosanamide?
The IUPAC name of N-pentan-3-yldocosanamide (CID 123339332) is N-pentan-3-yldocosanamide.
What is the SMILES notation for N-pentan-3-yldocosanamide?
The canonical SMILES for N-pentan-3-yldocosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC)CC.
What is the InChIKey of N-pentan-3-yldocosanamide?
The InChIKey is JXVQCHKDBKIZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(29)28-26(5-2)6-3/h26H,4-25H2,1-3H3,(H,28,29).
What are the key properties of N-pentan-3-yldocosanamide?
N-pentan-3-yldocosanamide has a molecular weight of 409.74 g/mol, XLogP of 9.11, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yldocosanamide is sourced from PubChem (CID 123339332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).