N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide

C21H38N2O3 — CID 129273063

IUPACN-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide
SMILESC#CNC(=O)CCCCCCCCCCCOCCNC(=O)CCCC
InChIInChI=1S/C21H38N2O3/c1-3-5-15-21(25)23-17-19-26-18-14-12-10-8-6-7-9-11-13-16-20(24)22-4-2/h2H,3,5-19H2,1H3,(H,22,24)(H,23,25)
InChIKeySJWRSSYIOSGIPZ-UHFFFAOYSA-N
MW366.55 g/mol
LogP3.92
Rot. Bonds18

About N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide

N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide (PubChem CID 129273063) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide.

Molecular Properties

Compound NameN-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide
PubChem CID129273063
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC NameN-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide
SMILESC#CNC(=O)CCCCCCCCCCCOCCNC(=O)CCCC
InChIInChI=1S/C21H38N2O3/c1-3-5-15-21(25)23-17-19-26-18-14-12-10-8-6-7-9-11-13-16-20(24)22-4-2/h2H,3,5-19H2,1H3,(H,22,24)(H,23,25)
InChIKeySJWRSSYIOSGIPZ-UHFFFAOYSA-N
XLogP3.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-16-sulfanylhexadecanamide
CID 101129520
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]decanamide
CID 129058822
N,N'-bis(3-dodecoxypropyl)decanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]dodecanediamide;N,N'-bis[2-(2-hydroxyethoxy)ethyl]tridecanediamide;N,N'-bis(3-methoxypropyl)decanediamide;N,N'-bis(3-methoxypropyl)dodecanediamide;N,N'-bis(3-methoxypropyl)icosanediamide
CID 161275900
N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]pentanamide
CID 134259653
N-[2-[2-[2-[2-(propanoylamino)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 167513156
5-bromo-N-(2-butoxyethyl)pentanamide
CID 10016485
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]heptanamide
CID 170040570
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656
N-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethyl]octadecanamide
CID 89136762
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pentanamide
CID 54534992
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 175944386
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335

Frequently Asked Questions

What is the IUPAC name of N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide?
The IUPAC name of N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide (CID 129273063) is N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide.
What is the SMILES notation for N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide?
The canonical SMILES for N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide is C#CNC(=O)CCCCCCCCCCCOCCNC(=O)CCCC.
What is the InChIKey of N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide?
The InChIKey is SJWRSSYIOSGIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-3-5-15-21(25)23-17-19-26-18-14-12-10-8-6-7-9-11-13-16-20(24)22-4-2/h2H,3,5-19H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide?
N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide has a molecular weight of 366.55 g/mol, XLogP of 3.92, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethynyl-12-[2-(pentanoylamino)ethoxy]dodecanamide is sourced from PubChem (CID 129273063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).