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

C21H35NO3 — CID 10521783

IUPACN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(C)=O)cc1
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23,17-24)22-18(2)25/h10-13,23-24H,3-9,14-17H2,1-2H3,(H,22,25)
InChIKeyXDKYDMHKJNIXAT-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.38
Rot. Bonds13

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

N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide (PubChem CID 10521783) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide
PubChem CID10521783
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide
SMILESCCCCCCCCc1ccc(CCC(CO)(CO)NC(C)=O)cc1
InChIInChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23,17-24)22-18(2)25/h10-13,23-24H,3-9,14-17H2,1-2H3,(H,22,25)
InChIKeyXDKYDMHKJNIXAT-UHFFFAOYSA-N
XLogP3.38
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-octylphenyl)butan-2-yl]acetamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide (CID 10521783) is N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide is CCCCCCCCc1ccc(CCC(CO)(CO)NC(C)=O)cc1.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide?
The InChIKey is XDKYDMHKJNIXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-3-4-5-6-7-8-9-19-10-12-20(13-11-19)14-15-21(16-23,17-24)22-18(2)25/h10-13,23-24H,3-9,14-17H2,1-2H3,(H,22,25).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide?
N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide has a molecular weight of 349.52 g/mol, XLogP of 3.38, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]acetamide is sourced from PubChem (CID 10521783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).