N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide

C19H31NO4 — CID 170831241

IUPACN-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide
SMILESCCCCCCCCOc1ccc(C(O)C(O)CNC(C)=O)cc1
InChIInChI=1S/C19H31NO4/c1-3-4-5-6-7-8-13-24-17-11-9-16(10-12-17)19(23)18(22)14-20-15(2)21/h9-12,18-19,22-23H,3-8,13-14H2,1-2H3,(H,20,21)
InChIKeyWTPBHLYJEIHFNF-UHFFFAOYSA-N
MW337.46 g/mol
LogP2.96
Rot. Bonds12

About N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide

N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide (PubChem CID 170831241) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide.

Molecular Properties

Compound NameN-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide
PubChem CID170831241
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC NameN-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide
SMILESCCCCCCCCOc1ccc(C(O)C(O)CNC(C)=O)cc1
InChIInChI=1S/C19H31NO4/c1-3-4-5-6-7-8-13-24-17-11-9-16(10-12-17)19(23)18(22)14-20-15(2)21/h9-12,18-19,22-23H,3-8,13-14H2,1-2H3,(H,20,21)
InChIKeyWTPBHLYJEIHFNF-UHFFFAOYSA-N
XLogP2.96
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(3-acetamido-1,2-dihydroxypropyl)phenoxy]acetate
CID 170831267
[4-(3-acetamido-1,2-dihydroxypropyl)phenyl] acetate
CID 170831378
3-chloro-1-(4-heptoxyphenyl)propane-1,2-diol
CID 171863238
N-[3-(4-aminophenyl)-2,3-dihydroxypropyl]acetamide
CID 170829554
1-(4-decoxyphenyl)-1-(hydroxyamino)propan-2-one
CID 57319067
bis(4-octoxyphenyl)methanol
CID 139262063
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
3-azido-1-(4-hexoxyphenyl)propane-1,2-diol
CID 170827229
4-heptoxy-N-[(2S)-2-hydroxypropyl]benzamide
CID 98156453
4-heptoxy-N-(2-hydroxypropyl)benzamide
CID 3390549
(1R)-1-(4-pentoxyphenyl)ethanol
CID 25324369

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide?
The IUPAC name of N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide (CID 170831241) is N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide.
What is the SMILES notation for N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide?
The canonical SMILES for N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide is CCCCCCCCOc1ccc(C(O)C(O)CNC(C)=O)cc1.
What is the InChIKey of N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide?
The InChIKey is WTPBHLYJEIHFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4/c1-3-4-5-6-7-8-13-24-17-11-9-16(10-12-17)19(23)18(22)14-20-15(2)21/h9-12,18-19,22-23H,3-8,13-14H2,1-2H3,(H,20,21).
What are the key properties of N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide?
N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide has a molecular weight of 337.46 g/mol, XLogP of 2.96, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydroxy-3-(4-octoxyphenyl)propyl]acetamide is sourced from PubChem (CID 170831241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).