[2-(hexanoylamino)-4-methylphenyl] hexanoate

C19H29NO3 — CID 175062728

IUPAC[2-(hexanoylamino)-4-methylphenyl] hexanoate
SMILESCCCCCC(=O)Nc1cc(C)ccc1OC(=O)CCCCC
InChIInChI=1S/C19H29NO3/c1-4-6-8-10-18(21)20-16-14-15(3)12-13-17(16)23-19(22)11-9-7-5-2/h12-14H,4-11H2,1-3H3,(H,20,21)
InChIKeyLBWUOAQDCKBTCN-UHFFFAOYSA-N
MW319.44 g/mol
LogP5.00
Rot. Bonds10

About [2-(hexanoylamino)-4-methylphenyl] hexanoate

[2-(hexanoylamino)-4-methylphenyl] hexanoate (PubChem CID 175062728) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is [2-(hexanoylamino)-4-methylphenyl] hexanoate.

Molecular Properties

Compound Name[2-(hexanoylamino)-4-methylphenyl] hexanoate
PubChem CID175062728
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name[2-(hexanoylamino)-4-methylphenyl] hexanoate
SMILESCCCCCC(=O)Nc1cc(C)ccc1OC(=O)CCCCC
InChIInChI=1S/C19H29NO3/c1-4-6-8-10-18(21)20-16-14-15(3)12-13-17(16)23-19(22)11-9-7-5-2/h12-14H,4-11H2,1-3H3,(H,20,21)
InChIKeyLBWUOAQDCKBTCN-UHFFFAOYSA-N
XLogP5.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)dodecanamide
CID 4196048
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
3-[6-(decanoylamino)hexanoylamino]-4-hexanoyloxybenzenesulfonic acid
CID 57255329
N-(2-bromo-5-methylphenyl)decanamide
CID 82757665
N-(2-amino-5-methylphenyl)heptanamide
CID 114752035
[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate
CID 142412507
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
N-(2,5-dimethylphenyl)-4-oxo-4-(2-tetradecanoylhydrazinyl)butanamide
CID 54792025
3-(butylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109012484
N-(2,5-dimethoxyphenyl)hexadecanamide
CID 20789890
N-[2-(3-aminopropanoylamino)-4-methylphenyl]pentanamide
CID 82034599

Frequently Asked Questions

What is the IUPAC name of [2-(hexanoylamino)-4-methylphenyl] hexanoate?
The IUPAC name of [2-(hexanoylamino)-4-methylphenyl] hexanoate (CID 175062728) is [2-(hexanoylamino)-4-methylphenyl] hexanoate.
What is the SMILES notation for [2-(hexanoylamino)-4-methylphenyl] hexanoate?
The canonical SMILES for [2-(hexanoylamino)-4-methylphenyl] hexanoate is CCCCCC(=O)Nc1cc(C)ccc1OC(=O)CCCCC.
What is the InChIKey of [2-(hexanoylamino)-4-methylphenyl] hexanoate?
The InChIKey is LBWUOAQDCKBTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-4-6-8-10-18(21)20-16-14-15(3)12-13-17(16)23-19(22)11-9-7-5-2/h12-14H,4-11H2,1-3H3,(H,20,21).
What are the key properties of [2-(hexanoylamino)-4-methylphenyl] hexanoate?
[2-(hexanoylamino)-4-methylphenyl] hexanoate has a molecular weight of 319.44 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexanoylamino)-4-methylphenyl] hexanoate is sourced from PubChem (CID 175062728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).