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

C22H37NO4 — CID 25261295

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCCc1ccc(C(CC(CO)(CO)NC(C)=O)OC)cc1
InChIInChI=1S/C22H37NO4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)21(27-3)15-22(16-24,17-25)23-18(2)26/h11-14,21,24-25H,4-10,15-17H2,1-3H3,(H,23,26)
InChIKeyFRGGXYAACKBSEB-UHFFFAOYSA-N
MW379.54 g/mol
LogP3.53
Rot. Bonds14

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

N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide (PubChem CID 25261295) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide
PubChem CID25261295
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCCc1ccc(C(CC(CO)(CO)NC(C)=O)OC)cc1
InChIInChI=1S/C22H37NO4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)21(27-3)15-22(16-24,17-25)23-18(2)26/h11-14,21,24-25H,4-10,15-17H2,1-3H3,(H,23,26)
InChIKeyFRGGXYAACKBSEB-UHFFFAOYSA-N
XLogP3.53
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 53.53
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-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide (CID 25261295) is N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide is CCCCCCCCc1ccc(C(CC(CO)(CO)NC(C)=O)OC)cc1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide?
The InChIKey is FRGGXYAACKBSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO4/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)21(27-3)15-22(16-24,17-25)23-18(2)26/h11-14,21,24-25H,4-10,15-17H2,1-3H3,(H,23,26).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide has a molecular weight of 379.54 g/mol, XLogP of 3.53, 14 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-methoxy-4-(4-octylphenyl)butan-2-yl]acetamide is sourced from PubChem (CID 25261295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).