N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide

C26H45NO3 — CID 11080284

IUPACN-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
InChIInChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1
InChIKeyBDMBWENRFFKJON-JWQCQUIFSA-N
MW419.65 g/mol
LogP6.07
Rot. Bonds19

About N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide

N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide (PubChem CID 11080284) has the molecular formula C26H45NO3 and a molecular weight of 419.65 g/mol. Its IUPAC name is N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide
PubChem CID11080284
Molecular FormulaC26H45NO3
Molecular Weight419.65 g/mol
Exact Mass419.34
IUPAC NameN-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1
InChIInChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1
InChIKeyBDMBWENRFFKJON-JWQCQUIFSA-N
XLogP6.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.65
LogP ≤ 56.07
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-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide?
The IUPAC name of N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide (CID 11080284) is N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C[C@@H](O)c1ccccc1.
What is the InChIKey of N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide?
The InChIKey is BDMBWENRFFKJON-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26(30)27-24(22-28)21-25(29)23-18-15-14-16-19-23/h14-16,18-19,24-25,28-29H,2-13,17,20-22H2,1H3,(H,27,30)/t24-,25-/m1/s1.
What are the key properties of N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide?
N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide has a molecular weight of 419.65 g/mol, XLogP of 6.07, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]hexadecanamide is sourced from PubChem (CID 11080284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).