N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide

C21H33NO4 — CID 139815335

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCC(=O)c1ccc(CCC(CO)(CO)NC(C)=O)cc1
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-8-20(26)19-11-9-18(10-12-19)13-14-21(15-23,16-24)22-17(2)25/h9-12,23-24H,3-8,13-16H2,1-2H3,(H,22,25)
InChIKeyCOUKEKNULOWIIS-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.02
Rot. Bonds13

About N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide

N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide (PubChem CID 139815335) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide
PubChem CID139815335
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCC(=O)c1ccc(CCC(CO)(CO)NC(C)=O)cc1
InChIInChI=1S/C21H33NO4/c1-3-4-5-6-7-8-20(26)19-11-9-18(10-12-19)13-14-21(15-23,16-24)22-17(2)25/h9-12,23-24H,3-8,13-16H2,1-2H3,(H,22,25)
InChIKeyCOUKEKNULOWIIS-UHFFFAOYSA-N
XLogP3.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide (CID 139815335) is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide is CCCCCCCC(=O)c1ccc(CCC(CO)(CO)NC(C)=O)cc1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide?
The InChIKey is COUKEKNULOWIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-4-5-6-7-8-20(26)19-11-9-18(10-12-19)13-14-21(15-23,16-24)22-17(2)25/h9-12,23-24H,3-8,13-16H2,1-2H3,(H,22,25).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide has a molecular weight of 363.50 g/mol, XLogP of 3.02, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octanoylphenyl)butan-2-yl]acetamide is sourced from PubChem (CID 139815335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).